1XR
Summary
| Name: | Bupropion |
| Synonyms: | Amfebutamone |
| Formula: | C13 H18 Cl N O |
| Formal charge: | 0 |
| Formula weight: | 239.741 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | SNPPWIUOZRMYNY-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1 |
| SMILES | CACTVS | 3.385 | C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)c1cccc(c1)Cl)NC(C)(C)C |
