ORR
概要
| 表記: | 1-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)-2-(3-chlorophenyl)ethan-1-one |
| 組成式: | C16 H16 Cl N3 O |
| 電荷: | 0 |
| 化学式量: | 301.771 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-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)-2-(3-chlorophenyl)ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-(5-azanyl-3,4-dihydro-2~{H}-1,7-naphthyridin-1-yl)-2-(3-chlorophenyl)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 | Clc1cccc(c1)CC(=O)N1CCCc2c1cncc2N |
| InChI | InChI | 1.06 | InChI=1S/C16H16ClN3O/c17-12-4-1-3-11(7-12)8-16(21)20-6-2-5-13-14(18)9-19-10-15(13)20/h1,3-4,7,9-10H,2,5-6,8,18H2 |
| InChIKey | InChI | 1.06 | KFDIFJWRZNKQEO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cncc2N(CCCc12)C(=O)Cc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | Nc1cncc2N(CCCc12)C(=O)Cc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)N2CCCc3c2cncc3N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)N2CCCc3c2cncc3N |
