Molecule ID: mol6940
SMILES: Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
InChI: InChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.84 | AttenGpKa training set | 1 » 0 |
| 1.87 | IUPAC digitized pKa | 1 » 0 |