Molecule ID: mol18309
SMILES: O=C(O)/C=C/c1ccc(O)c(O)c1
InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.35 | Baltruschat ChEMBL | 0 » -1 |
| 4.47 | AttenGpKa training set | 0 » -1 |
| 4.58 | Baltruschat ChEMBL | 0 » -1 |
| 4.62 | QSARToolbox | 0 » -1 |
| 7.96 | AttenGpKa training set | -1 » -2 |
| 9.07 | QSARToolbox | -1 » -2 |
| 11.85 | AttenGpKa training set | -2 » -3 |