Molecule ID: mol2302
SMILES: Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChI: InChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | Baltruschat ChEMBL | 1 » 0 |
| 5.50 | Baltruschat ChEMBL | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | Hunt | 1 » 0 |
| 7.28 | Baltruschat ChEMBL | 1 » 0 |