Molecule ID: mol12787
SMILES: c1cc(N2CCOCC2)ccn1
InChI: InChI=1S/C9H12N2O/c1-3-10-4-2-9(1)11-5-7-12-8-6-11/h1-4H,5-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.53 | AttenGpKa training set | 1 » 0 |
| 8.78 | QSARToolbox | 1 » 0 |
| 8.78 | QSARToolbox | 1 » 0 |
| 8.79 | Datawarrior | 1 » 0 |
| 8.79 | OCHEM | 1 » 0 |
| 8.82 | QSARToolbox | 1 » 0 |