Molecule ID: mol14383
SMILES: CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
InChI: InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | Datawarrior | 2 » 1 |
| 4.80 | AttenGpKa training set | 2 » 1 |
| 4.80 | QSARToolbox | 2 » 1 |
| 7.90 | Datawarrior | 1 » 0 |
| 7.90 | AttenGpKa training set | 1 » 0 |
| 7.90 | OCHEM | 1 » 0 |