Molecule ID: mol4932
SMILES: c1ccc(CNc2ncnc3[nH]ncc23)cc1
InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.12 | IUPAC digitized pKa | 1 » 0 |
| 4.16 | OCHEM | 1 » 0 |
| 4.16 | QSARToolbox | 1 » 0 |
| 4.16 | Datawarrior | 1 » 0 |
| 10.93 | Datawarrior | 0 » -1 |
| 10.93 | OCHEM | 0 » -1 |
| 10.97 | IUPAC digitized pKa | 0 » -1 |