Molecule ID: mol29393
SMILES: CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChI: InChI=1S/C12H14BrNO4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | AttenGpKa training set | 0 » -1 |
| 10.30 | AttenGpKa training set | -1 » -2 |