Molecule ID: mol1274
SMILES: O=C(O)/C=C/c1ccccc1O
InChI: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.56 | Datawarrior | 0 » -1 |
| 4.61 | Hunt | 0 » -1 |
| 4.61 | AttenGpKa training set | 0 » -1 |
| 4.61 | QSARToolbox | 0 » -1 |
| 9.63 | Datawarrior | -1 » -2 |