Molecule ID: mol2131
SMILES: c1cncc(CCN2CCCCC2)c1
InChI: InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.25 | IUPAC digitized pKa | 2 » 1 |
| 4.25 | OCHEM | 2 » 1 |
| 4.25 | QSARToolbox | 2 » 1 |
| 4.31 | AttenGpKa training set | 2 » 1 |
| 8.81 | IUPAC digitized pKa | 1 » 0 |
| 8.81 | OCHEM | 1 » 0 |
| 8.81 | Hunt | 1 » 0 |
| 8.81 | OCHEM | 1 » 0 |
| 8.81 | OCHEM | 1 » 0 |
| 8.81 | QSARToolbox | 1 » 0 |
| 8.85 | AttenGpKa training set | 1 » 0 |