Molecule ID: mol26016
SMILES: O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
InChI: InChI=1S/C9H7N5O4/c15-8(16)5-13-9(10-11-12-13)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.40 | AttenGpKa training set | 2 » 1 |
| 3.05 | QSARToolbox | 0 » -1 |
| 3.05 | QSARToolbox | 0 » -1 |