4K8
Summary
| Name: | isoquinoline-3-carboxylic acid |
| Formula: | C10 H7 N O2 |
| Formal charge: | 0 |
| Formula weight: | 173.168 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | isoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | isoquinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c1c(cc(C(O)=O)nc1)ccc2 |
| InChI | InChI | 1.03 | InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13) |
| InChIKey | InChI | 1.03 | KVMMIDQDXZOPAB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc2ccccc2cn1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc2ccccc2cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2cnc(cc2c1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2cnc(cc2c1)C(=O)O |
