Molecule ID: mol2080
SMILES: CCCN(CC)c1ccccc1
InChI: InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.34 | AttenGpKa training set | 1 » 0 |
| 6.39 | QSARToolbox | 1 » 0 |
| 6.39 | QSARToolbox | 1 » 0 |
| 6.39 | OCHEM | 1 » 0 |
| 6.39 | Datawarrior | 1 » 0 |
| 6.39 | Hunt | 1 » 0 |
| 6.40 | OCHEM | 1 » 0 |
| 6.40 | IUPAC digitized pKa | 1 » 0 |
| 6.40 | QSARToolbox | 1 » 0 |