Molecule ID: mol9372
SMILES: Cc1cc(C(=O)O)[nH]n1
InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.59 | Baltruschat ChEMBL | 0 » -1 |
| 3.79 | IUPAC digitized pKa | 0 » -1 |
| 3.89 | AttenGpKa training set | 0 » -1 |
| 3.89 | AttenGpKa training set | 0 » -1 |
| 3.99 | Datawarrior | 0 » -1 |
| 3.99 | OCHEM | 0 » -1 |
| 3.99 | QSARToolbox | 0 » -1 |
| 4.00 | Baltruschat ChEMBL | 0 » -1 |