Molecule ID: mol13983
SMILES: c1c[nH]c(Cc2ncc[nH]2)n1
InChI: InChI=1S/C7H8N4/c1-2-9-6(8-1)5-7-10-3-4-11-7/h1-4H,5H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.66 | QSARToolbox | 2 » 1 |
| 4.90 | Datawarrior | 2 » 1 |
| 4.95 | AttenGpKa training set | 2 » 1 |
| 5.07 | QSARToolbox | 2 » 1 |
| 7.27 | Datawarrior | 0 » -1 |
| 7.27 | OCHEM | 0 » -1 |
| 7.31 | AttenGpKa training set | 0 » -1 |
| 7.61 | QSARToolbox | 0 » -1 |