AOD
Summary
| Name: | 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid |
| Formula: | C14 H16 Br N O4 |
| Formal charge: | 0 |
| Formula weight: | 342.185 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.6.1 | 5-bromo-2-[[(1S,3R)-3-carboxycyclohexyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)c2c(NC1CC(C(=O)O)CCC1)ccc(Br)c2 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O |
| SMILES | CACTVS | 3.352 | OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)cc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Br)C(=O)O)NC2CCCC(C2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H16BrNO4/c15-9-4-5-12(11(7-9)14(19)20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t8-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | RFGYIFBSBOAUHB-SCZZXKLOSA-N |
