Molecule ID: mol8463
SMILES: Nc1ccc(C(=O)O)c(Br)c1
InChI: InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.45 | IUPAC digitized pKa | 1 » 0 |
| 1.60 | AttenGpKa training set | 1 » 0 |
| 3.69 | OCHEM | 0 » -1 |
| 3.69 | Baltruschat ChEMBL | 0 » -1 |
| 3.85 | OCHEM | 0 » -1 |
| 3.85 | Baltruschat ChEMBL | 0 » -1 |
| 3.85 | IUPAC digitized pKa | 0 » -1 |
| 4.05 | AttenGpKa training set | 0 » -1 |