Molecule ID: mol1901
SMILES: O=C(O)Cc1c[nH]c2ccccc12
InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | QSARToolbox | 0 » -1 |
| 4.20 | QSARToolbox | 0 » -1 |
| 4.36 | IUPAC digitized pKa | 0 » -1 |
| 4.39 | OCHEM | 0 » -1 |
| 4.39 | Datawarrior | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | IUPAC digitized pKa | 0 » -1 |
| 4.75 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | Hunt | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | OCHEM | 0 » -1 |
| 4.75 | QSARToolbox | 0 » -1 |
| 4.84 | AttenGpKa training set | 0 » -1 |
| 5.10 | QSARToolbox | 0 » -1 |
| 6.18 | QSARToolbox | 0 » -1 |
| 6.25 | QSARToolbox | 0 » -1 |
| 16.90 | IUPAC digitized pKa | -1 » -2 |
| 16.90 | AttenGpKa training set | -1 » -2 |