Molecule ID: mol15646
SMILES: CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChI: InChI=1S/C17H18N4O2/c1-18-10-5-11-19-17-12-6-2-3-7-13(12)20-14-8-4-9-15(16(14)17)21(22)23/h2-4,6-9,18H,5,10-11H2,1H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.20 | OCHEM | 2 » 1 |
| 6.20 | QSARToolbox | 2 » 1 |
| 6.20 | Datawarrior | 2 » 1 |
| 6.20 | Baltruschat ChEMBL | 2 » 1 |