Molecule ID: mol8464
SMILES: Nc1ccc(C(=O)O)cc1Br
InChI: InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.21 | IUPAC digitized pKa | 1 » 0 |
| 0.31 | AttenGpKa training set | 1 » 0 |
| 4.24 | OCHEM | 0 » -1 |
| 4.24 | Baltruschat ChEMBL | 0 » -1 |
| 4.31 | OCHEM | 0 » -1 |
| 4.31 | Baltruschat ChEMBL | 0 » -1 |
| 4.32 | IUPAC digitized pKa | 0 » -1 |
| 4.38 | AttenGpKa training set | 0 » -1 |