Molecule ID: mol9541
SMILES: Cc1occc(=O)c1O
InChI: InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.88 | IUPAC digitized pKa | 0 » -1 |
| 8.36 | IUPAC digitized pKa | 0 » -1 |
| 8.40 | AttenGpKa training set | 0 » -1 |
| 8.66 | IUPAC digitized pKa | 0 » -1 |