Molecule ID: mol12902
SMILES: O=c1cc(CO)occ1O
InChI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.68 | AttenGpKa training set | 0 » -1 |
| 7.75 | QSARToolbox | 0 » -1 |
| 7.82 | Datawarrior | 0 » -1 |
| 7.82 | OCHEM | 0 » -1 |
| 7.90 | QSARToolbox | 0 » -1 |
| 7.95 | Baltruschat ChEMBL | 0 » -1 |
| 9.40 | QSARToolbox | -1 » -2 |