RM9
概要
| 表記: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid |
| 組成式: | C10 H8 B F O4 |
| 電荷: | 0 |
| 化学式量: | 221.978 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 | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-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 | B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O |
| InChI | InChI | 1.03 | InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | KOHUFVUIYUCFNG-PHDIDXHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB1Oc2c(ccc(F)c2C(O)=O)[C@H]3C[C@@H]13 |
| SMILES | CACTVS | 3.385 | OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O |
