Molecule ID: mol4527
SMILES: Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
InChI: InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | OCHEM | 1 » 0 |
| 0.70 | OCHEM | 1 » 0 |
| 2.80 | AttenGpKa training set | 1 » 0 |
| 10.70 | AttenGpKa training set | 0 » -1 |