Molecule ID: mol1288
SMILES: c1ccc(CCN2CCCC2)nc1
InChI: InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | QSARToolbox | 2 » 1 |
| 3.60 | IUPAC digitized pKa | 2 » 1 |
| 3.66 | AttenGpKa training set | 2 » 1 |
| 9.39 | IUPAC digitized pKa | 1 » 0 |
| 9.39 | OCHEM | 1 » 0 |
| 9.39 | Hunt | 1 » 0 |
| 9.39 | OCHEM | 1 » 0 |
| 9.39 | OCHEM | 1 » 0 |
| 9.39 | QSARToolbox | 1 » 0 |
| 9.43 | AttenGpKa training set | 1 » 0 |