A1ADF
概要
| 表記: | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid |
| 組成式: | C15 H15 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 269.298 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 | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{E})-[4-(dimethylamino)phenyl]diazenyl]benzoic acid |
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 | CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+ |
| InChIKey | InChI | 1.06 | WCKQPPQRFNHPRJ-WUKNDPDISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)O |
