Molecule ID: mol18310
SMILES: O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChI: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.67 | QSARToolbox | 0 » -1 |
| 2.67 | QSARToolbox | 0 » -1 |
| 2.98 | Baltruschat ChEMBL | 0 » -1 |
| 3.12 | QSARToolbox | 0 » -1 |
| 3.12 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.19 | QSARToolbox | 0 » -1 |
| 3.25 | AttenGpKa training set | 0 » -1 |
| 3.60 | OCHEM | -2 » -3 |
| 3.90 | OCHEM | -2 » -3 |
| 3.90 | QSARToolbox | -2 » -3 |
| 3.96 | AttenGpKa training set | -2 » -3 |
| 4.01 | QSARToolbox | -2 » -3 |
| 4.40 | OCHEM | -2 » -3 |
| 4.70 | QSARToolbox | -2 » -3 |
| 4.90 | AttenGpKa training set | -2 » -3 |
| 5.07 | QSARToolbox | -2 » -3 |