Molecule ID: mol4374
SMILES: O=C(O)c1ccc2ccccc2n1
InChI: InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.45 | IUPAC digitized pKa | 1 » 0 |
| 1.70 | QSARToolbox | 1 » 0 |
| 1.79 | Datawarrior | 1 » 0 |
| 1.79 | OCHEM | 1 » 0 |
| 1.90 | QSARToolbox | 1 » 0 |
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.90 | AttenGpKa training set | 1 » 0 |
| 4.49 | IUPAC digitized pKa | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.87 | IUPAC digitized pKa | 0 » -1 |
| 4.91 | IUPAC digitized pKa | 0 » -1 |
| 4.92 | IUPAC digitized pKa | 0 » -1 |
| 4.92 | AttenGpKa training set | 0 » -1 |
| 4.92 | QSARToolbox | 0 » -1 |
| 4.96 | IUPAC digitized pKa | 0 » -1 |
| 4.96 | QSARToolbox | 0 » -1 |
| 4.96 | QSARToolbox | 0 » -1 |
| 4.97 | QSARToolbox | 0 » -1 |
| 4.97 | QSARToolbox | 0 » -1 |
| 4.97 | OCHEM | 0 » -1 |
| 4.97 | IUPAC digitized pKa | 0 » -1 |
| 4.97 | Datawarrior | 0 » -1 |
| 4.98 | IUPAC digitized pKa | 0 » -1 |
| 5.04 | QSARToolbox | 0 » -1 |