L8J
概要
| 表記: | [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid |
| 組成式: | C10 H8 Br2 N O4 P |
| 電荷: | 0 |
| 化学式量: | 396.957 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 | [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [5,7-bis(bromanyl)-2-oxidanylidene-1~{H}-quinolin-4-yl]methylphosphonic 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 | c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br |
| InChI | InChI | 1.03 | InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17) |
| InChIKey | InChI | 1.03 | YMPWKSWKTYLHON-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br |
