Molecule ID: mol14374
SMILES: CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
InChI: InChI=1S/C25H36N6O3/c1-2-34-17-16-31-23-9-4-3-8-22(23)27-24(31)20-29-12-7-11-28(14-15-29)10-5-6-13-30-19-21(18-26-30)25(32)33/h3-4,8-9,18-19H,2,5-7,10-17,20H2,1H3,(H,32,33)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | QSARToolbox | 2 » 1 |
| 4.80 | Datawarrior | 2 » 1 |
| 9.10 | Datawarrior | 0 » -1 |
| 9.10 | OCHEM | 0 » -1 |