Molecule ID: mol9719
SMILES: Nc1ccc(O)c(O)c1
InChI: InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.12 | IUPAC digitized pKa | 1 » 0 |
| 8.18 | AttenGpKa training set | 0 » -1 |
| 10.65 | IUPAC digitized pKa | 0 » -1 |
| 10.65 | AttenGpKa training set | 0 » -1 |
| 12.11 | IUPAC digitized pKa | -1 » -2 |
| 12.11 | AttenGpKa training set | -1 » -2 |