Molecule ID: mol14348
SMILES: CCCCc1c(C)nc(NCC)nc1O
InChI: InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.95 | AttenGpKa training set | 1 » 0 |
| 5.04 | QSARToolbox | 1 » 0 |
| 5.04 | Datawarrior | 1 » 0 |
| 5.04 | OCHEM | 1 » 0 |
| 10.97 | AttenGpKa training set | 0 » -1 |
| 11.04 | Datawarrior | 0 » -1 |
| 11.04 | OCHEM | 0 » -1 |
| 11.06 | QSARToolbox | 0 » -1 |