Molecule ID: mol14680
SMILES: COc1ccc2nccc(C(O)C3CCCCN3)c2c1
InChI: InChI=1S/C16H20N2O2/c1-20-11-5-6-14-13(10-11)12(7-9-18-14)16(19)15-4-2-3-8-17-15/h5-7,9-10,15-17,19H,2-4,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.34 | Datawarrior | 2 » 1 |
| 4.36 | QSARToolbox | 2 » 1 |
| 9.30 | Datawarrior | 1 » 0 |
| 9.30 | OCHEM | 1 » 0 |