Molecule ID: mol5109
SMILES: Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
InChI: InChI=1S/C16H16N2/c1-9-5-6-17-16-14(9)10(2)7-13-12(4)11(3)8-18-15(13)16/h5-8H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.43 | IUPAC digitized pKa | 1 » 0 |
| 6.45 | OCHEM | 1 » 0 |
| 6.45 | QSARToolbox | 1 » 0 |
| 6.45 | Datawarrior | 1 » 0 |
| 6.45 | AttenGpKa training set | 1 » 0 |