Molecule ID: mol14387
SMILES: CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
InChI: InChI=1S/C24H34N6O3/c1-2-33-16-15-30-22-8-4-3-7-21(22)26-23(30)19-28-13-11-27(12-14-28)9-5-6-10-29-18-20(17-25-29)24(31)32/h3-4,7-8,17-18H,2,5-6,9-16,19H2,1H3,(H,31,32)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | QSARToolbox | 2 » 1 |
| 3.80 | Datawarrior | 2 » 1 |
| 3.80 | OCHEM | 2 » 1 |
| 3.80 | AttenGpKa training set | 2 » 1 |
| 4.90 | Datawarrior | 1 » 0 |
| 8.00 | Datawarrior | 0 » -1 |
| 8.00 | OCHEM | 0 » -1 |