Molecule ID: mol18354
SMILES: CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1
InChI: InChI=1S/C16H21N3O/c1-12(20)17-15-8-9-16-13(11-15)6-7-14(18-16)5-4-10-19(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,17,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.98 | OCHEM | 1 » 0 |
| 8.98 | Baltruschat ChEMBL | 1 » 0 |
| 12.65 | OCHEM | 0 » -1 |
| 12.65 | Baltruschat ChEMBL | 0 » -1 |