C42H39N3O8 Belum Ditugaskan
| Sifat Fisik Utama | Nilai | Kondisi |
| Berat Molekul | 713.78 | - |
| Kepadatan (Diprediksi) | 1,315±0,06 gram/cm3 | Suhu: 20 °C; Tekan: 760 Torr |
| pKa (Diprediksi) | 8,23±0,10 | Suhu Paling Asam: 25 °C |
SENYUM Kanonik O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC )C=C6)C7=CC=C(OC)C=C7)C(O)C4
SENYUM Isomer
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C (=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
Di ChI
InciChi=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5 -13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/ h3-22,25,36-38,46H,23-24,26H2,1-2H3,(H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
Kunci InChI
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Properti tersedia |
| Biologis |
| Properti tersedia |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait Struktur |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor Biokonsentrasi | 41700 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41200 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 36900 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 18100 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3290 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 718 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 70600 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 70500 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 69700 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 62400 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 30600 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 5560 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1210 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 3; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| logD | 6.38 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 6.02 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 5.28 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.62 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 6,382±0,644 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 5,1 x 10-7 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,1 x 10-7 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,7x10-7g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,1 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 6,4 x 10-6 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 2,9 x 10-5 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,7x10-7g/L | Air Tanpa Buffer pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 7,1 x 10-10 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,1 x 10-10 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,1 x 10-10 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,1 x 10-10 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,1 x 10-10 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,1 x 10-10 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,2 x 10-10 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 8,0 x 10-10 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,6 x 10-9 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 9,0 x 10-9 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 4,1 x 10-8 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 8,0 x 10-10 mol/L | Air Tanpa Buffer pH 7,00; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Berat Molekul | 713.78 | ||
| pKa | 8,23±0,10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1,90±0,20 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,315±0,06 gram/cm3 | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
| Volume Molar | 542,7±3,0 cm3/mol | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Obligasi yang Dapat Diputar Secara Bebas | 13 | (1) ACD | |
| H Akseptor | 11 | (1) ACD | |
| H Donor | 3 | (1) ACD | |
| H Jumlah Donor/Akseptor | 14 | (1) ACD | |
| logP | 6,382±0,644 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 713.78 |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Terkait Struktur
| Milik | Nilai | Kondisi | Sumber |
| Luas Permukaan Kutub | 136A2 | (1) ACD | |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1 jam NMR
13C NMR
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