Molecule ID: mol6280
SMILES: CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChI: InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.59 | AttenGpKa training set | 1 » 0 |
| -2.51 | IUPAC digitized pKa | 1 » 0 |