Molecule ID: mol5601
SMILES: O=C(O)c1cccc(C(=O)O)c1
InChI: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | IUPAC digitized pKa | 0 » -1 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.53 | Baltruschat ChEMBL | 0 » -1 |
| 3.58 | AttenGpKa training set | 0 » -1 |
| 3.60 | QSARToolbox | 0 » -1 |
| 3.62 | OCHEM | 0 » -1 |
| 3.62 | OCHEM | 0 » -1 |
| 3.70 | IUPAC digitized pKa | 0 » -1 |
| 3.70 | Organic Oxygen Acids and Nitrogen Bases | -1 » -2 |
| 3.70 | QSARToolbox | -1 » -2 |
| 3.70 | QSARToolbox | -1 » -2 |
| 3.70 | QSARToolbox | -1 » -2 |
| 4.00 | OCHEM | -1 » -2 |
| 4.30 | OCHEM | -1 » -2 |
| 4.40 | QSARToolbox | -1 » -2 |
| 4.50 | QSARToolbox | -1 » -2 |
| 4.60 | QSARToolbox | -1 » -2 |
| 4.60 | QSARToolbox | -1 » -2 |
| 4.60 | QSARToolbox | -1 » -2 |
| 4.60 | IUPAC digitized pKa | -1 » -2 |
| 4.69 | AttenGpKa training set | -1 » -2 |