Molecule ID: mol4889
SMILES: OCc1nc2ncncc2[nH]1
InChI: InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 2.62 | QSARToolbox | 1 » 0 |
| 2.62 | OCHEM | 1 » 0 |
| 2.62 | Datawarrior | 1 » 0 |
| 2.62 | AttenGpKa training set | 1 » 0 |
| 8.79 | Datawarrior | 0 » -1 |
| 8.79 | OCHEM | 0 » -1 |
| 8.79 | AttenGpKa training set | 0 » -1 |
| 8.83 | IUPAC digitized pKa | 0 » -1 |