Molecule ID: mol1291
SMILES: c1ccc(CN2CCCC2)nc1
InChI: InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.54 | QSARToolbox | 2 » 1 |
| 2.54 | IUPAC digitized pKa | 2 » 1 |
| 2.99 | AttenGpKa training set | 2 » 1 |
| 8.56 | IUPAC digitized pKa | 1 » 0 |
| 8.56 | OCHEM | 1 » 0 |
| 8.56 | Hunt | 1 » 0 |
| 8.56 | OCHEM | 1 » 0 |
| 8.56 | OCHEM | 1 » 0 |
| 8.56 | QSARToolbox | 1 » 0 |
| 8.60 | AttenGpKa training set | 1 » 0 |