Molecule ID: mol16650
SMILES: CCNc1cc(-c2n[nH]c(N)n2)ccn1
InChI: InChI=1S/C9H12N6/c1-2-11-7-5-6(3-4-12-7)8-13-9(10)15-14-8/h3-5H,2H2,1H3,(H,11,12)(H3,10,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.49 | Baltruschat ChEMBL | 2 » 1 |
| 6.48 | Baltruschat ChEMBL | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 0 » -1 |