Molecule ID: mol1026
SMILES: CCN(CC)c1ccc(C)cc1
InChI: InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.01 | AttenGpKa training set | 1 » 0 |
| 7.03 | IUPAC digitized pKa | 1 » 0 |
| 7.13 | OCHEM | 1 » 0 |
| 7.13 | Hunt | 1 » 0 |
| 7.13 | QSARToolbox | 1 » 0 |
| 7.13 | QSARToolbox | 1 » 0 |
| 7.18 | OCHEM | 1 » 0 |
| 7.18 | Datawarrior | 1 » 0 |
| 7.24 | QSARToolbox | 1 » 0 |