Molecule ID: mol6665
SMILES: Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1
InChI: InChI=1S/C11H10N4O4/c1-7-6-13(8(2)12-7)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.90 | IUPAC digitized pKa | 1 » 0 |
| 5.90 | AttenGpKa training set | 1 » 0 |