Molecule ID: mol7847
SMILES: NC(=O)c1ncnc2ccccc12
InChI: InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | IUPAC digitized pKa | 1 » 0 |
| 0.50 | QSARToolbox | 1 » 0 |
| 3.35 | QSARToolbox | 1 » 0 |
| 3.40 | AttenGpKa training set | 1 » 0 |