Molecule ID: mol4124
SMILES: Nc1ccnc(N)n1
InChI: InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.99 | QSARToolbox | 2 » 1 |
| 3.93 | QSARToolbox | 1 » 0 |
| 7.23 | IUPAC digitized pKa | 1 » 0 |
| 7.26 | Datawarrior | 1 » 0 |
| 7.26 | OCHEM | 1 » 0 |
| 7.26 | QSARToolbox | 1 » 0 |
| 7.36 | AttenGpKa training set | 1 » 0 |