Molecule ID: mol5050
SMILES: CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
InChI: InChI=1S/C13H17N3/c1-16(2)13-14-11-8-7-9-5-3-4-6-10(9)12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.47 | AttenGpKa training set | 1 » 0 |
| 7.54 | IUPAC digitized pKa | 1 » 0 |
| 12.80 | AttenGpKa training set | 0 » -1 |