Molecule ID: mol13459
SMILES: O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
InChI: InChI=1S/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.19 | AttenGpKa training set | 2 » 1 |
| 3.08 | OCHEM | 0 » -1 |
| 3.08 | QSARToolbox | 0 » -1 |
| 3.08 | Datawarrior | 0 » -1 |
| 3.45 | AttenGpKa training set | 0 » -1 |