Molecule ID: mol5111
SMILES: Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChI: InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.29 | IUPAC digitized pKa | 1 » 0 |
| 6.31 | OCHEM | 1 » 0 |
| 6.31 | QSARToolbox | 1 » 0 |
| 6.31 | Datawarrior | 1 » 0 |
| 6.31 | AttenGpKa training set | 1 » 0 |