Molecule ID: mol3121
SMILES: c1coc(CNCCNCc2ccco2)c1
InChI: InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.74 | QSARToolbox | 2 » 1 |
| 5.74 | IUPAC digitized pKa | 2 » 1 |
| 5.74 | Datawarrior | 2 » 1 |
| 8.61 | OCHEM | 1 » 0 |
| 8.61 | IUPAC digitized pKa | 1 » 0 |
| 8.61 | Datawarrior | 1 » 0 |