Molecule ID: mol7654
SMILES: O=Cc1c[nH]nn1
InChI: InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.10 | IUPAC digitized pKa | 1 » 0 |
| -0.10 | AttenGpKa training set | 1 » 0 |
| 6.55 | AttenGpKa training set | 0 » -1 |
| 6.63 | IUPAC digitized pKa | 0 » -1 |