Molecule ID: mol4173
SMILES: Cc1cc(O)nc(O)n1
InChI: InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.20 | Datawarrior | 1 » 0 |
| 1.20 | OCHEM | 1 » 0 |
| 1.20 | AttenGpKa training set | 1 » 0 |
| 8.34 | QSARToolbox | 0 » -1 |
| 8.34 | QSARToolbox | 0 » -1 |
| 9.29 | Datawarrior | 0 » -1 |
| 9.29 | OCHEM | 0 » -1 |
| 9.50 | QSARToolbox | 0 » -1 |
| 9.64 | QSARToolbox | 0 » -1 |
| 9.68 | IUPAC digitized pKa | 0 » -1 |
| 9.73 | AttenGpKa training set | 0 » -1 |
| 9.80 | IUPAC digitized pKa | 0 » -1 |
| 14.07 | AttenGpKa training set | -1 » -2 |