Molecule ID: mol1918
SMILES: O=C(O)CCc1ccccc1
InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.59 | Datawarrior | 0 » -1 |
| 4.59 | QSARToolbox | 0 » -1 |
| 4.59 | QSARToolbox | 0 » -1 |
| 4.59 | OCHEM | 0 » -1 |
| 4.60 | QSARToolbox | 0 » -1 |
| 4.64 | Baltruschat ChEMBL | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | IUPAC digitized pKa | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | Hunt | 0 » -1 |
| 4.67 | IUPAC digitized pKa | 0 » -1 |
| 4.67 | AttenGpKa training set | 0 » -1 |
| 4.67 | QSARToolbox | 0 » -1 |
| 4.67 | QSARToolbox | 0 » -1 |
| 4.71 | IUPAC digitized pKa | 0 » -1 |
| 4.71 | IUPAC digitized pKa | 0 » -1 |
| 4.71 | QSARToolbox | 0 » -1 |
| 4.71 | QSARToolbox | 0 » -1 |
| 4.71 | QSARToolbox | 0 » -1 |