OJO
概要
| 表記: | 1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one |
| 組成式: | C13 H17 Cl N2 O2 |
| 電荷: | 0 |
| 化学式量: | 268.739 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 | 1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(3-chloranyl-5-oxidanyl-phenyl)methyl]piperazin-1-yl]ethanone |
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 | CC(=O)N1CCN(Cc2cc(Cl)cc(O)c2)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H17ClN2O2/c1-10(17)16-4-2-15(3-5-16)9-11-6-12(14)8-13(18)7-11/h6-8,18H,2-5,9H2,1H3 |
| InChIKey | InChI | 1.06 | CZIBGCQCFNYACK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cc(O)cc(Cl)c2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2cc(O)cc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2cc(cc(c2)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2cc(cc(c2)Cl)O |
