Molecule ID: mol3600
SMILES: CC(=O)c1cccnc1
InChI: InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.12 | IUPAC digitized pKa | 1 » 0 |
| 3.18 | IUPAC digitized pKa | 1 » 0 |
| 3.18 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.18 | OCHEM | 1 » 0 |
| 3.18 | OCHEM | 1 » 0 |
| 3.18 | OCHEM | 1 » 0 |
| 3.18 | QSARToolbox | 1 » 0 |
| 3.18 | QSARToolbox | 1 » 0 |
| 3.18 | QSARToolbox | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.26 | IUPAC digitized pKa | 1 » 0 |
| 3.26 | OCHEM | 1 » 0 |
| 3.26 | OCHEM | 1 » 0 |
| 3.30 | IUPAC digitized pKa | 1 » 0 |
| 3.32 | OCHEM | 1 » 0 |
| 3.32 | IUPAC digitized pKa | 1 » 0 |
| 3.32 | Datawarrior | 1 » 0 |
| 3.37 | AttenGpKa training set | 1 » 0 |
| 3.43 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | QSARToolbox | 1 » 0 |