Molecule ID: mol14596
SMILES: NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
InChI: InChI=1S/C11H12N3O2/c12-5-7-13-6-4-10-9(8-13)2-1-3-11(10)14(15)16/h1-4,6,8H,5,7,12H2/q+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.65 | Datawarrior | 2 » 1 |
| 6.65 | QSARToolbox | 2 » 1 |
| 6.65 | OCHEM | 2 » 1 |