Molecule ID: mol21594
SMILES: CCCN1CCN(c2cccc(C(N)=O)c2)CC1
InChI: InChI=1S/C14H21N3O/c1-2-6-16-7-9-17(10-8-16)13-5-3-4-12(11-13)14(15)18/h3-5,11H,2,6-10H2,1H3,(H2,15,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.76 | OCHEM | 1 » 0 |
| 7.76 | Baltruschat ChEMBL | 1 » 0 |
| 7.76 | AttenGpKa training set | 1 » 0 |