Molecule ID: mol1331
SMILES: O=C(c1ccccc1)N1CCNCC1
InChI: InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.10 | QSARToolbox | 1 » 0 |
| 7.73 | QSARToolbox | 1 » 0 |
| 7.74 | OCHEM | 1 » 0 |
| 7.75 | IUPAC digitized pKa | 1 » 0 |
| 7.75 | Hunt | 1 » 0 |
| 7.75 | QSARToolbox | 1 » 0 |
| 7.78 | AttenGpKa training set | 1 » 0 |
| 7.78 | QSARToolbox | 1 » 0 |
| 7.79 | Datawarrior | 1 » 0 |
| 7.79 | OCHEM | 1 » 0 |
| 7.80 | QSARToolbox | 1 » 0 |