Molecule ID: mol1290
SMILES: c1cc(CCN2CCCC2)ccn1
InChI: InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.65 | IUPAC digitized pKa | 2 » 1 |
| 4.65 | QSARToolbox | 2 » 1 |
| 4.71 | AttenGpKa training set | 2 » 1 |
| 9.27 | IUPAC digitized pKa | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | Hunt | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | QSARToolbox | 1 » 0 |
| 9.31 | AttenGpKa training set | 1 » 0 |