Molecule ID: mol1285
SMILES: c1cncc(CN2CCCCC2)c1
InChI: InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | IUPAC digitized pKa | 2 » 1 |
| 3.16 | QSARToolbox | 2 » 1 |
| 3.22 | AttenGpKa training set | 2 » 1 |
| 8.16 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | IUPAC digitized pKa | 1 » 0 |
| 8.30 | Hunt | 1 » 0 |
| 8.30 | OCHEM | 1 » 0 |
| 8.30 | QSARToolbox | 1 » 0 |
| 8.34 | AttenGpKa training set | 1 » 0 |