Molecule ID: mol21587
SMILES: CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChI: InChI=1S/C13H19N3O2/c1-2-7-14-8-10-15(11-9-14)12-5-3-4-6-13(12)16(17)18/h3-6H,2,7-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | AttenGpKa training set | 1 » 0 |