AJD
Summary
| Name: | 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid |
| Formula: | C12 H15 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 299.164 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid |
| OpenEye OEToolkits | 1.6.1 | 5-bromo-2-[[(3R)-piperidin-3-yl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)c2c(NC1CCCNC1)ccc(Br)c2 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)c1cc(Br)ccc1N[C@@H]2CCCNC2 |
| SMILES | CACTVS | 3.352 | OC(=O)c1cc(Br)ccc1N[CH]2CCCNC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Br)C(=O)O)N[C@@H]2CCCNC2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Br)C(=O)O)NC2CCCNC2 |
| InChI | InChI | 1.03 | InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | DFYNENBDVWMLFE-SECBINFHSA-N |
