Molecule ID: mol2443
SMILES: c1ccc(CN2CCCCC2)nc1
InChI: InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.61 | QSARToolbox | 2 » 1 |
| 2.61 | IUPAC digitized pKa | 2 » 1 |
| 2.67 | AttenGpKa training set | 2 » 1 |
| 8.51 | IUPAC digitized pKa | 1 » 0 |
| 8.51 | Hunt | 1 » 0 |
| 8.51 | OCHEM | 1 » 0 |
| 8.51 | QSARToolbox | 1 » 0 |
| 8.55 | AttenGpKa training set | 1 » 0 |