2JP
Summary
| Name: | 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid |
| Formula: | C13 H12 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 244.246 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-(isoquinolin-3-ylamino)-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(=O)Nc2ncc1ccccc1c2 |
| InChI | InChI | 1.03 | InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16) |
| InChIKey | InChI | 1.03 | CJIVLGFQCOFDOG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1cc2ccccc2cn1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1cc2ccccc2cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O |
