Molecule ID: mol10830
SMILES: O=C(O)c1cccc(C(=O)O)c1C(=O)O
InChI: InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.62 | QSARToolbox | -1 » -2 |
| 2.80 | QSARToolbox | -1 » -2 |
| 2.80 | OCHEM | -1 » -2 |
| 2.80 | AttenGpKa training set | -1 » -2 |
| 2.84 | QSARToolbox | -1 » -2 |
| 2.84 | QSARToolbox | -1 » -2 |
| 2.84 | IUPAC digitized pKa | 0 » -1 |
| 2.88 | OCHEM | -1 » -2 |
| 2.88 | OCHEM | -1 » -2 |
| 3.82 | QSARToolbox | -2 » -3 |
| 4.20 | QSARToolbox | -2 » -3 |
| 4.20 | AttenGpKa training set | -2 » -3 |
| 4.26 | IUPAC digitized pKa | -1 » -2 |
| 4.26 | QSARToolbox | -2 » -3 |
| 4.50 | OCHEM | -2 » -3 |
| 4.85 | OCHEM | -2 » -3 |
| 4.85 | OCHEM | -2 » -3 |
| 5.51 | QSARToolbox | -2 » -3 |
| 5.87 | QSARToolbox | -2 » -3 |
| 5.87 | AttenGpKa training set | -2 » -3 |
| 6.17 | IUPAC digitized pKa | -2 » -3 |
| 6.17 | QSARToolbox | -2 » -3 |