Molecule ID: mol10831
SMILES: O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChI: InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.42 | IUPAC digitized pKa | 0 » -1 |
| 2.52 | QSARToolbox | 0 » -1 |
| 2.52 | QSARToolbox | 0 » -1 |
| 2.52 | OCHEM | 0 » -1 |
| 2.52 | OCHEM | 0 » -1 |
| 2.52 | AttenGpKa training set | 0 » -1 |
| 2.64 | IUPAC digitized pKa | 0 » -1 |
| 2.82 | OCHEM | 0 » -1 |
| 2.82 | OCHEM | 0 » -1 |
| 2.84 | Baltruschat ChEMBL | 0 » -1 |
| 3.71 | IUPAC digitized pKa | -1 » -2 |
| 3.84 | QSARToolbox | -2 » -3 |
| 3.84 | OCHEM | -2 » -3 |
| 3.84 | OCHEM | -2 » -3 |
| 3.84 | AttenGpKa training set | -2 » -3 |
| 4.15 | IUPAC digitized pKa | -1 » -2 |
| 4.90 | OCHEM | -2 » -3 |
| 4.90 | OCHEM | -2 » -3 |
| 5.01 | IUPAC digitized pKa | -2 » -3 |
| 5.20 | QSARToolbox | -2 » -3 |
| 5.20 | AttenGpKa training set | -2 » -3 |
| 5.67 | IUPAC digitized pKa | -2 » -3 |