Molecule ID: mol26503
SMILES: CCN(CC)Cc1nc2ccccc2[nH]1
InChI: InChI=1S/C12H17N3/c1-3-15(4-2)9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,3-4,9H2,1-2H3,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | AttenGpKa training set | 2 » 1 |
| 12.10 | AttenGpKa training set | 0 » -1 |