Molecule ID: mol9720
SMILES: Nc1cc(O)cc(O)c1
InChI: InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.88 | AttenGpKa training set | 0 » -1 |
| 7.88 | IUPAC digitized pKa | 1 » 0 |
| 9.23 | IUPAC digitized pKa | 0 » -1 |
| 9.23 | AttenGpKa training set | 0 » -1 |
| 11.16 | IUPAC digitized pKa | -1 » -2 |
| 11.16 | AttenGpKa training set | -1 » -2 |