Molecule ID: mol14382
SMILES: CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
InChI: InChI=1S/C23H34N6O/c1-2-30-20-19-29-22-10-4-3-9-21(22)25-23(29)27-14-8-13-26(17-18-27)12-5-6-15-28-16-7-11-24-28/h3-4,7,9-11,16H,2,5-6,8,12-15,17-20H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.90 | Datawarrior | 2 » 1 |
| 4.90 | AttenGpKa training set | 2 » 1 |
| 4.90 | QSARToolbox | 2 » 1 |
| 8.50 | Datawarrior | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | AttenGpKa training set | 1 » 0 |