Molecule ID: mol10802
SMILES: Oc1ccc(S)cc1
InChI: InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.85 | AttenGpKa training set | 0 » -1 |
| 7.30 | IUPAC digitized pKa | 0 » -1 |
| 7.33 | IUPAC digitized pKa | 0 » -1 |
| 12.40 | AttenGpKa training set | -1 » -2 |