Molecule ID: mol15666
SMILES: N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChI: InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | Datawarrior | 2 » 1 |
| 6.50 | Datawarrior | 1 » 0 |
| 6.50 | OCHEM | 1 » 0 |
| 6.50 | QSARToolbox | 1 » 0 |