Molecule ID: mol1284
SMILES: c1cc(CCN2CCCCC2)ccn1
InChI: InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.68 | QSARToolbox | 2 » 1 |
| 4.68 | IUPAC digitized pKa | 2 » 1 |
| 4.70 | OCHEM | 2 » 1 |
| 4.74 | AttenGpKa training set | 2 » 1 |
| 9.06 | IUPAC digitized pKa | 1 » 0 |
| 9.06 | Hunt | 1 » 0 |
| 9.06 | OCHEM | 1 » 0 |
| 9.10 | AttenGpKa training set | 1 » 0 |
| 9.60 | QSARToolbox | 1 » 0 |