Molecule ID: mol25582
SMILES: O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
InChI: InChI=1S/C6H6N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H2,(H,7,9,11)(H,8,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.95 | AttenGpKa training set | 0 » -1 |
| 6.52 | AttenGpKa training set | 0 » -1 |