Molecule ID: mol1649
SMILES: CCCCOc1ccc(N)c([N+](=O)[O-])c1
InChI: InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.74 | Hunt | 1 » 0 |
| 0.74 | OCHEM | 1 » 0 |
| 0.74 | AttenGpKa training set | 1 » 0 |
| 0.74 | QSARToolbox | 1 » 0 |
| 0.78 | QSARToolbox | 1 » 0 |