NJU
概要
| 表記: | 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide |
| 組成式: | C17 H17 Cl N2 O |
| 電荷: | 0 |
| 化学式量: | 300.783 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 | 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-(3-chlorophenyl)-~{N}-(5,6,7,8-tetrahydroisoquinolin-4-yl)ethanamide |
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 | Clc1cccc(c1)CC(=O)Nc1cncc2CCCCc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H17ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h3-4,6,8,10-11H,1-2,5,7,9H2,(H,20,21) |
| InChIKey | InChI | 1.06 | KVBRDRRWOWILOL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1 |
| SMILES | CACTVS | 3.385 | Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 |
