Molecule ID: mol1040
SMILES: CCCN(CCC)c1ccccc1
InChI: InChI=1S/C12H19N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.59 | AttenGpKa training set | 1 » 0 |
| 5.68 | QSARToolbox | 1 » 0 |
| 5.68 | QSARToolbox | 1 » 0 |
| 5.68 | OCHEM | 1 » 0 |
| 5.68 | Hunt | 1 » 0 |
| 5.68 | OCHEM | 1 » 0 |
| 6.13 | Datawarrior | 1 » 0 |
| 6.13 | OCHEM | 1 » 0 |
| 6.59 | QSARToolbox | 1 » 0 |