Molecule ID: mol21595
SMILES: CCCN1CCN(c2ccc(C(N)=O)cc2)CC1
InChI: InChI=1S/C14H21N3O/c1-2-7-16-8-10-17(11-9-16)13-5-3-12(4-6-13)14(15)18/h3-6H,2,7-11H2,1H3,(H2,15,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.84 | OCHEM | 1 » 0 |
| 7.84 | Baltruschat ChEMBL | 1 » 0 |
| 7.84 | AttenGpKa training set | 1 » 0 |