EXV
Summary
| Name: | 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid |
| Formula: | C19 H18 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 322.358 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[(1~{S},2~{S})-2-(7-oxidanyl-1~{H}-benzimidazol-2-yl)cyclopentyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | HDENXLNFCHSDIF-KGLIPLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O)cccc4n3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(c1)[CH]2CCC[CH]2c3[nH]c4c(O)cccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C(=O)O)[C@H]2CCC[C@@H]2c3[nH]c4c(n3)cccc4O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C(=O)O)C2CCCC2c3[nH]c4c(n3)cccc4O |
