Molecule ID: mol357
SMILES: O=C(O)c1cccnc1
InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | IUPAC digitized pKa | 1 » 0 |
| 2.03 | IUPAC digitized pKa | 1 » 0 |
| 2.03 | OCHEM | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.07 | IUPAC digitized pKa | 1 » 0 |
| 2.07 | IUPAC digitized pKa | 1 » 0 |
| 2.07 | OCHEM | 1 » 0 |
| 2.07 | OCHEM | 1 » 0 |
| 2.40 | OCHEM | 1 » 0 |
| 2.40 | Settimo | 1 » 0 |
| 2.40 | Settimo | 1 » 0 |
| 3.55 | IUPAC digitized pKa | 0 » -1 |
| 4.73 | IUPAC digitized pKa | 0 » -1 |
| 4.75 | QSARToolbox | 0 » -1 |
| 4.76 | IUPAC digitized pKa | 0 » -1 |
| 4.78 | IUPAC digitized pKa | 0 » -1 |
| 4.80 | Jensen | 0 » -1 |
| 4.81 | IUPAC digitized pKa | 0 » -1 |
| 4.82 | IUPAC digitized pKa | 0 » -1 |
| 4.82 | QSARToolbox | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 4.83 | IUPAC digitized pKa | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 4.85 | QSARToolbox | 0 » -1 |
| 4.89 | IUPAC digitized pKa | 0 » -1 |
| 4.95 | IUPAC digitized pKa | 0 » -1 |