549
Summary
| Name: | 1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid |
| Formula: | C11 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 204.225 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 1-propan-2-ylbenzimidazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(n2c1ccc(C(O)=O)cc1nc2)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | SQIQIYYPWAELAC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1cnc2cc(ccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)n1cnc2cc(ccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)n1cnc2c1ccc(c2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)n1cnc2c1ccc(c2)C(=O)O |
