Molecule ID: mol15293
SMILES: c1ccc(CNc2ncnc3[nH]cnc23)cc1
InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.00 | Datawarrior | 2 » 1 |
| 4.09 | Datawarrior | 1 » 0 |
| 4.09 | OCHEM | 1 » 0 |
| 4.16 | AttenGpKa training set | 1 » 0 |
| 9.56 | AttenGpKa training set | 0 » -1 |