Molecule ID: mol15644
SMILES: OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChI: InChI=1S/C17H22N4O2/c22-13-15-12-16(14-4-2-1-3-5-14)19-20-17(15)18-6-7-21-8-10-23-11-9-21/h1-5,12,22H,6-11,13H2,(H,18,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.81 | Datawarrior | 2 » 1 |
| 6.99 | QSARToolbox | 1 » 0 |
| 6.99 | OCHEM | 1 » 0 |
| 6.99 | Datawarrior | 1 » 0 |