UN9
Summary
| Name: | N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE |
| Formula: | C12 H9 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 280.664 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine |
| OpenEye OEToolkits | 1.5.0 | 2-[(1-chloro-4-hydroxy-isoquinolin-3-yl)carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O |
| SMILES | CACTVS | 3.341 | OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17) |
| InChIKey | InChI | 1.03 | OUQVKRKGTAUJQA-UHFFFAOYSA-N |
