Molecule ID: mol7115
SMILES: CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1
InChI: InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.77 | IUPAC digitized pKa | 2 » 1 |
| 5.29 | IUPAC digitized pKa | 1 » 0 |