Molecule ID: mol5602
SMILES: O=C(O)c1ccc(C(=O)O)cc1
InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | QSARToolbox | 0 » -1 |
| 3.20 | QSARToolbox | 0 » -1 |
| 3.49 | Baltruschat ChEMBL | 0 » -1 |
| 3.50 | OCHEM | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | IUPAC digitized pKa | -1 » -2 |
| 3.51 | QSARToolbox | 0 » -1 |
| 3.51 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.54 | QSARToolbox | 0 » -1 |
| 3.54 | QSARToolbox | 0 » -1 |
| 3.54 | QSARToolbox | 0 » -1 |
| 3.54 | OCHEM | 0 » -1 |
| 3.54 | OCHEM | 0 » -1 |
| 3.69 | AttenGpKa training set | 0 » -1 |
| 4.30 | OCHEM | 0 » -1 |
| 4.30 | QSARToolbox | 0 » -1 |
| 4.30 | AttenGpKa training set | 0 » -1 |
| 4.34 | IUPAC digitized pKa | 0 » -1 |
| 4.34 | QSARToolbox | 0 » -1 |
| 4.34 | QSARToolbox | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.82 | QSARToolbox | 0 » -1 |