Molecule ID: mol25568
SMILES: O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
InChI: InChI=1S/C5H4N8O4/c14-12(15)4-6-2(8-10-4)1-3-7-5(11-9-3)13(16)17/h1H2,(H,6,8,10)(H,7,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.11 | AttenGpKa training set | 0 » -1 |
| 6.23 | AttenGpKa training set | -1 » -2 |