Molecule ID: mol14421
SMILES: CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
InChI: InChI=1S/C24H36N6O/c1-2-31-20-19-30-23-10-4-3-9-22(23)26-24(30)21-28-14-8-13-27(17-18-28)12-5-6-15-29-16-7-11-25-29/h3-4,7,9-11,16H,2,5-6,8,12-15,17-21H2,1H3
| 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 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | Datawarrior | 1 » 0 |
| 9.20 | AttenGpKa training set | 1 » 0 |