KRO
概要
| 表記: | 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C14 H13 F N2 O4 |
| 電荷: | 0 |
| 化学式量: | 292.262 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-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(4-fluoranyl-3-methyl-phenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic 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 | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)C |
| InChI | InChI | 1.03 | InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21) |
| InChIKey | InChI | 1.03 | ZLAJUTPBANPKKJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F |
| SMILES | CACTVS | 3.370 | Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O |
