7WE
概要
| 表記: | 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one |
| 組成式: | C14 H17 Cl N4 O |
| 電荷: | 0 |
| 化学式量: | 292.764 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-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one |
| OpenEye OEToolkits | 2.0.7 | 4-chloranyl-5-[[4-[(dimethylamino)methyl]phenyl]amino]-2-methyl-pyridazin-3-one |
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 | CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O |
| InChI | InChI | 1.03 | InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3 |
| InChIKey | InChI | 1.03 | NERLHNQOXJXDPS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1 |
| SMILES | CACTVS | 3.385 | CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl |
