Molecule ID: mol10423
SMILES: COC(=O)c1c(O)cccc1O
InChI: InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.96 | IUPAC digitized pKa | 0 » -1 |
| 8.96 | AttenGpKa training set | 0 » -1 |
| 9.26 | OCHEM | 0 » -1 |
| 11.30 | OCHEM | -1 » -2 |
| 11.56 | IUPAC digitized pKa | -1 » -2 |
| 11.56 | AttenGpKa training set | -1 » -2 |