Molecule ID: mol1420
SMILES: Oc1cncc2cccnc12
InChI: InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.05 | IUPAC digitized pKa | 1 » 0 |
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | AttenGpKa training set | 1 » 0 |
| 8.33 | OCHEM | 0 » -1 |
| 8.33 | QSARToolbox | 0 » -1 |
| 8.33 | Datawarrior | 0 » -1 |
| 8.33 | AttenGpKa training set | 0 » -1 |
| 8.35 | IUPAC digitized pKa | 0 » -1 |
| 8.35 | Hunt | 0 » -1 |