Molecule ID: mol5112
SMILES: Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12
InChI: InChI=1S/C16H16N2/c1-9-5-13-11(3)12(4)14-6-10(2)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.52 | IUPAC digitized pKa | 1 » 0 |
| 5.54 | QSARToolbox | 1 » 0 |
| 5.54 | Datawarrior | 1 » 0 |
| 5.54 | OCHEM | 1 » 0 |
| 5.54 | AttenGpKa training set | 1 » 0 |