Molecule ID: mol4502
SMILES: CCN(CC)CCc1nc2ccccc2[nH]1
InChI: InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.70 | IUPAC digitized pKa | 2 » 1 |
| 7.80 | IUPAC digitized pKa | 1 » 0 |
| 12.10 | IUPAC digitized pKa | 0 » -1 |
| 12.10 | AttenGpKa training set | 0 » -1 |