Molecule ID: mol13012
SMILES: Cn1nnc(N[N+](=O)[O-])n1
InChI: InChI=1S/C2H4N6O2/c1-7-4-2(3-6-7)5-8(9)10/h1H3,(H,4,5)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.73 | AttenGpKa training set | 1 » 0 |
| 1.48 | AttenGpKa training set | 0 » -1 |
| 1.70 | Datawarrior | 0 » -1 |
| 1.70 | OCHEM | 0 » -1 |
| 1.70 | QSARToolbox | 0 » -1 |