Molecule ID: mol4291
SMILES: O=[N+]([O-])Nc1nnc[nH]1
InChI: InChI=1S/C2H3N5O2/c8-7(9)6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.50 | AttenGpKa training set | 1 » 0 |
| 3.95 | Datawarrior | 0 » -1 |
| 3.95 | OCHEM | 0 » -1 |
| 3.95 | AttenGpKa training set | 0 » -1 |
| 3.95 | QSARToolbox | 0 » -1 |
| 10.80 | QSARToolbox | -1 » -2 |