Molecule ID: mol6654
SMILES: O=C(O)c1c[nH]cn1
InChI: InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.92 | AttenGpKa training set | 1 » 0 |
| 1.97 | IUPAC digitized pKa | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 6.02 | IUPAC digitized pKa | 0 » -1 |
| 6.11 | IUPAC digitized pKa | 0 » -1 |
| 6.17 | AttenGpKa training set | 0 » -1 |
| 6.26 | IUPAC digitized pKa | 0 » -1 |