Molecule ID: mol9374
SMILES: Cc1c[nH]c(=O)[nH]c1=O
InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.80 | AttenGpKa training set | 2 » 1 |
| -3.08 | AttenGpKa training set | 1 » 0 |
| 8.89 | IUPAC digitized pKa | 0 » -1 |
| 9.10 | IUPAC digitized pKa | 0 » -1 |
| 9.34 | IUPAC digitized pKa | 0 » -1 |
| 9.51 | QSARToolbox | 0 » -1 |
| 9.54 | QSARToolbox | 0 » -1 |
| 9.55 | IUPAC digitized pKa | 0 » -1 |
| 9.66 | QSARToolbox | 0 » -1 |
| 9.75 | QSARToolbox | 0 » -1 |
| 9.83 | AttenGpKa training set | 0 » -1 |
| 9.86 | QSARToolbox | 0 » -1 |
| 9.86 | QSARToolbox | 0 » -1 |
| 9.90 | IUPAC digitized pKa | 0 » -1 |
| 9.94 | QSARToolbox | 0 » -1 |
| 9.94 | QSARToolbox | 0 » -1 |
| 9.96 | QSARToolbox | 0 » -1 |
| 13.00 | AttenGpKa training set | -1 » -2 |