Molecule ID: mol10070
SMILES: O=C(O)c1ccc(O)c(Cl)c1
InChI: InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.24 | AttenGpKa training set | 0 » -1 |
| 7.52 | QSARToolbox | -1 » -2 |
| 7.52 | IUPAC digitized pKa | -1 » -2 |
| 7.52 | Organic Oxygen Acids and Nitrogen Bases | -1 » -2 |
| 7.52 | OCHEM | -1 » -2 |
| 7.52 | OCHEM | -1 » -2 |
| 7.52 | OCHEM | -1 » -2 |
| 7.89 | AttenGpKa training set | -1 » -2 |