2C0
Summary
| Name: | baclofen |
| Synonyms: | (3R)-4-amino-3-(4-chlorophenyl)butanoic acid |
| Formula: | C10 H12 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 213.661 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-4-amino-3-(4-chlorophenyl)butanoic acid |
| OpenEye OEToolkits | 1.7.6 | (3R)-4-azanyl-3-(4-chlorophenyl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(CN)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | KPYSYYIEGFHWSV-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H](CC(O)=O)c1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | NC[CH](CC(O)=O)c1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1[C@@H](CC(=O)O)CN)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(CC(=O)O)CN)Cl |
