Molecule ID: mol4907
SMILES: c1ccc(CCNc2ncnc3nc[nH]c23)cc1
InChI: InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | OCHEM | 1 » 0 |
| 4.20 | Datawarrior | 1 » 0 |
| 10.10 | Datawarrior | 0 » -1 |
| 10.10 | OCHEM | 0 » -1 |