04R
概要
| 表記: | [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid |
| 組成式: | C10 H11 F3 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 248.202 Da |
| 分子種別: | peptide linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoic 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)c1nn(c2c1CCCC2)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17) |
| InChIKey | InChI | 1.03 | NOFFCWXIBYKMBU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F |
| SMILES | CACTVS | 3.370 | OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1 |
