7QE
概要
表記: | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid |
組成式: | C3 H2 F3 N O3 |
電荷: | 0 |
化学式量: | 157.048 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 | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid |
OpenEye OEToolkits | 2.0.7 | (2~{Z})-3,3,3-tris(fluoranyl)-2-hydroxyimino-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 | FC(F)(F)C(=N\O)/C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1- |
InChIKey | InChI | 1.03 | ABQHLJFPKHMBRJ-XFSBKJJWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O\N=C(\C(O)=O)C(F)(F)F |
SMILES | CACTVS | 3.385 | ON=C(C(O)=O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(=N/O)(\C(=O)O)/C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | C(=NO)(C(=O)O)C(F)(F)F |