Molecule ID: mol6668
SMILES: O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChI: InChI=1S/C9H6N4O4/c14-12(15)7-1-2-8(9(5-7)13(16)17)11-4-3-10-6-11/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | QSARToolbox | 1 » 0 |
| 4.30 | IUPAC digitized pKa | 1 » 0 |
| 4.30 | AttenGpKa training set | 1 » 0 |