Molecule ID: mol24675
SMILES: C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
InChI: InChI=1S/C16H36N4/c1-15-13-20(12-8-10-18(5)6)16(2)14-19(15)11-7-9-17(3)4/h15-16H,7-14H2,1-6H3/t15-,16+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.57 | QSARToolbox | 4 » 3 |
| 5.32 | AttenGpKa training set | 4 » 3 |
| 9.43 | AttenGpKa training set | 2 » 1 |
| 9.43 | AttenGpKa training set | 2 » 1 |