Molecule ID: mol1053
SMILES: CCCCCCNc1ccccc1
InChI: InChI=1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.10 | QSARToolbox | 1 » 0 |
| 5.21 | Datawarrior | 1 » 0 |
| 5.21 | OCHEM | 1 » 0 |
| 5.33 | QSARToolbox | 1 » 0 |
| 5.33 | AttenGpKa training set | 1 » 0 |
| 5.42 | IUPAC digitized pKa | 1 » 0 |
| 5.42 | Hunt | 1 » 0 |
| 5.42 | OCHEM | 1 » 0 |
| 5.42 | QSARToolbox | 1 » 0 |