Molecule ID: mol26045
SMILES: CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
InChI: InChI=1S/C11H10N4O6/c1-11(16,13-5-4-12-7-13)21-10-3-2-8(14(17)18)6-9(10)15(19)20/h2-7,16H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.43 | AttenGpKa training set | 1 » 0 |
| 7.58 | AttenGpKa training set | 1 » 0 |