Molecule ID: mol9641
SMILES: Oc1ccc(Cl)cc1O
InChI: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.43 | IUPAC digitized pKa | 0 » -1 |
| 8.53 | AttenGpKa training set | 0 » -1 |
| 8.62 | IUPAC digitized pKa | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |
| 11.54 | IUPAC digitized pKa | -1 » -2 |
| 12.05 | AttenGpKa training set | -1 » -2 |
| 12.40 | IUPAC digitized pKa | -1 » -2 |
| 12.55 | IUPAC digitized pKa | -1 » -2 |