Molecule ID: mol14386
SMILES: CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
InChI: InChI=1S/C24H34N6O3/c1-2-33-17-16-30-22-9-4-3-8-21(22)26-24(30)28-12-7-11-27(14-15-28)10-5-6-13-29-19-20(18-25-29)23(31)32/h3-4,8-9,18-19H,2,5-7,10-17H2,1H3,(H,31,32)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | Datawarrior | 2 » 1 |
| 3.70 | OCHEM | 2 » 1 |
| 3.70 | AttenGpKa training set | 2 » 1 |
| 3.70 | QSARToolbox | 2 » 1 |
| 5.10 | Datawarrior | 2 » 1 |
| 5.10 | AttenGpKa training set | 2 » 1 |
| 8.50 | Datawarrior | 0 » -1 |
| 8.50 | OCHEM | 0 » -1 |
| 8.50 | AttenGpKa training set | 0 » -1 |