PW8
Summary
| Name: | 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid |
| Formula: | C13 H11 Br N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 323.142 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H11BrN2O3/c14-10-3-1-2-8-7-15-11(6-9(8)10)16-12(17)4-5-13(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,15,16,17) |
| InChIKey | InChI | 1.03 | AJBZFYAXPKNJJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O |
