XML
概要
| 表記: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
| 組成式: | C15 H13 F N4 O |
| 電荷: | 0 |
| 化学式量: | 284.288 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-2-[[[3-(1~{H}-imidazol-4-yl)pyridin-2-yl]amino]methyl]phenol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1 |
| InChI | InChI | 1.06 | InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19) |
| InChIKey | InChI | 1.06 | GOBKDOPCDPTXFF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3 |
| SMILES | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3 |
