Molecule ID: mol1283
SMILES: c1ccc(CCN2CCCCC2)nc1
InChI: InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.59 | QSARToolbox | 2 » 1 |
| 3.59 | IUPAC digitized pKa | 2 » 1 |
| 3.59 | OCHEM | 2 » 1 |
| 3.65 | AttenGpKa training set | 2 » 1 |
| 9.29 | QSARToolbox | 1 » 0 |
| 9.29 | IUPAC digitized pKa | 1 » 0 |
| 9.29 | Hunt | 1 » 0 |
| 9.29 | OCHEM | 1 » 0 |
| 9.33 | AttenGpKa training set | 1 » 0 |