Molecule ID: mol4962
SMILES: c1ccc(CCNc2ncnc3[nH]ncc23)cc1
InChI: InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-8-17-18-13(11)16-9-15-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.34 | IUPAC digitized pKa | 1 » 0 |
| 4.38 | Datawarrior | 1 » 0 |
| 4.38 | OCHEM | 1 » 0 |
| 4.38 | QSARToolbox | 1 » 0 |