Molecule ID: mol2153
SMILES: Oc1cnc2ccccc2c1
InChI: InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.18 | QSARToolbox | 1 » 0 |
| 4.18 | IUPAC digitized pKa | 1 » 0 |
| 4.28 | IUPAC digitized pKa | 1 » 0 |
| 4.28 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.28 | OCHEM | 1 » 0 |
| 4.28 | OCHEM | 1 » 0 |
| 4.28 | QSARToolbox | 1 » 0 |
| 4.30 | Datawarrior | 1 » 0 |
| 4.30 | AttenGpKa training set | 1 » 0 |
| 4.30 | QSARToolbox | 1 » 0 |
| 4.30 | OCHEM | 1 » 0 |
| 8.06 | Datawarrior | 0 » -1 |
| 8.06 | AttenGpKa training set | 0 » -1 |
| 8.06 | OCHEM | 0 » -1 |
| 8.06 | QSARToolbox | 0 » -1 |
| 8.08 | IUPAC digitized pKa | 0 » -1 |
| 8.08 | OCHEM | 0 » -1 |
| 8.08 | Hunt | 0 » -1 |
| 8.08 | OCHEM | 0 » -1 |
| 8.09 | IUPAC digitized pKa | 0 » -1 |
| 8.80 | QSARToolbox | 0 » -1 |
| 8.90 | QSARToolbox | 0 » -1 |