Molecule ID: mol15629
SMILES: c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
InChI: InChI=1S/C15H16N8/c1(10-4-16-8-20-10)12-6-18-14(22-12)3-15-19-7-13(23-15)2-11-5-17-9-21-11/h4-9H,1-3H2,(H,16,20)(H,17,21)(H,18,22)(H,19,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.58 | QSARToolbox | 4 » 3 |
| 3.58 | Datawarrior | 4 » 3 |
| 5.43 | Datawarrior | 3 » 2 |
| 6.66 | Datawarrior | 2 » 1 |
| 7.49 | OCHEM | 1 » 0 |
| 7.49 | Datawarrior | 1 » 0 |