Molecule ID: mol26018
SMILES: O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
InChI: InChI=1S/C9H7N5O4/c15-8(16)5-13-11-9(10-12-13)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.19 | AttenGpKa training set | 2 » 1 |
| 3.28 | QSARToolbox | 0 » -1 |
| 3.28 | QSARToolbox | 0 » -1 |