Molecule ID: mol32322
SMILES: COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
InChI: InChI=1S/C13H11N5O2/c1-20-11-4-8(2-3-10(11)19)5-14-13-15-6-9-12(18-13)17-7-16-9/h2-7,19H,1H3,(H,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.79 | QSARToolbox | 1 » 0 |
| 2.79 | OCHEM | 1 » 0 |
| 8.91 | OCHEM | 0 » -1 |