Molecule ID: mol15524
SMILES: COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
InChI: InChI=1S/C13H12N4O2/c1-18-8-3-4-9(11(5-8)19-2)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.09 | OCHEM | 1 » 0 |
| 3.09 | QSARToolbox | 1 » 0 |
| 3.09 | Datawarrior | 1 » 0 |
| 9.92 | Datawarrior | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |