Molecule ID: mol1289
SMILES: c1cncc(CCN2CCCC2)c1
InChI: InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.28 | IUPAC digitized pKa | 2 » 1 |
| 4.28 | QSARToolbox | 2 » 1 |
| 4.34 | AttenGpKa training set | 2 » 1 |
| 9.28 | QSARToolbox | 1 » 0 |
| 9.28 | IUPAC digitized pKa | 1 » 0 |
| 9.28 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | Hunt | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.32 | AttenGpKa training set | 1 » 0 |