7QH
概要
| 表記: | (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid |
| 組成式: | C4 H4 F3 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 199.088 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 | (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-(aminocarbonylhydrazinylidene)-3,3,3-tris(fluoranyl)propanoic 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=C(N)N\N=C(/C(=O)O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C4H4F3N3O3/c5-4(6,7)1(2(11)12)9-10-3(8)13/h(H,11,12)(H3,8,10,13)/b9-1+ |
| InChIKey | InChI | 1.03 | FPZRQHLDHOFSAY-XLUWADSXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)N/N=C(C(O)=O)/C(F)(F)F |
| SMILES | CACTVS | 3.385 | NC(=O)NN=C(C(O)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(=NNC(=O)N)(C(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(=NNC(=O)N)(C(=O)O)C(F)(F)F |
