A1AER
概要
| 表記: | 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole |
| 組成式: | C11 H8 F N5 |
| 電荷: | 0 |
| 化学式量: | 229.213 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 | 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole |
| OpenEye OEToolkits | 2.0.7 | 6-fluoranyl-3-[(~{E})-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethenyl]-1~{H}-indole |
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 | Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17) |
| InChIKey | InChI | 1.06 | JDBSZVDIUIRSDG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2c([nH]cc2\C=C\c3[nH]nnn3)c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc2c([nH]cc2C=Cc3[nH]nnn3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]cc2/C=C/c3[nH]nnn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3 |
