Molecule ID: mol15064
SMILES: c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
InChI: InChI=1S/C17H18N4O/c1-2-4-14(5-3-1)16-6-7-17-18-15(13-21(17)19-16)12-20-8-10-22-11-9-20/h1-7,13H,8-12H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.40 | QSARToolbox | 2 » 1 |
| 1.40 | Datawarrior | 2 » 1 |
| 6.25 | Datawarrior | 1 » 0 |
| 6.25 | OCHEM | 1 » 0 |