Molecule ID: mol12598
SMILES: NCCc1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C8H10N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.42 | Datawarrior | 1 » 0 |
| 9.42 | QSARToolbox | 1 » 0 |
| 9.42 | OCHEM | 1 » 0 |
| 9.45 | AttenGpKa training set | 1 » 0 |