Molecule ID: mol10843
SMILES: O=C(O)/C=C/c1ccc(O)cc1
InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.43 | QSARToolbox | 0 » -1 |
| 4.64 | QSARToolbox | 0 » -1 |
| 4.64 | IUPAC digitized pKa | 0 » -1 |
| 4.64 | Datawarrior | 0 » -1 |
| 4.68 | AttenGpKa training set | 0 » -1 |
| 8.37 | AttenGpKa training set | -1 » -2 |
| 9.45 | IUPAC digitized pKa | -1 » -2 |