Molecule ID: mol15456
SMILES: CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12
InChI: InChI=1S/C13H16N4O2/c1-16(2)9-8-15-11-6-7-14-10-4-3-5-12(13(10)11)17(18)19/h3-7H,8-9H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.77 | QSARToolbox | 2 » 1 |
| 5.77 | Datawarrior | 2 » 1 |
| 5.77 | OCHEM | 2 » 1 |
| 5.77 | OCHEM | 2 » 1 |
| 5.77 | Baltruschat ChEMBL | 2 » 1 |