Molecule ID: mol29636
SMILES: O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChI: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.87 | AttenGpKa training set | 0 » -1 |
| 7.05 | OCHEM | 0 » -1 |
| 7.20 | OCHEM | 0 » -1 |