Molecule ID: mol40
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.92 | Baltruschat ChEMBL | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.31 | QSARToolbox | 0 » -1 |
| 4.31 | AttenGpKa training set | 0 » -1 |
| 4.36 | OCHEM | 0 » -1 |
| 4.40 | QSARToolbox | 0 » -1 |
| 4.44 | OCHEM | 0 » -1 |
| 4.44 | OCHEM | 0 » -1 |
| 4.45 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.45 | OCHEM | 0 » -1 |
| 4.45 | OCHEM | 0 » -1 |
| 4.45 | OCHEM | 0 » -1 |
| 4.45 | OCHEM | 0 » -1 |
| 4.45 | Settimo | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |
| 4.55 | OCHEM | 0 » -1 |
| 4.57 | Datawarrior | 0 » -1 |
| 4.57 | OCHEM | 0 » -1 |
| 5.20 | OCHEM | 0 » -1 |
| 5.20 | Baltruschat ChEMBL | 0 » -1 |
| 5.20 | Baltruschat ChEMBL | 0 » -1 |
| 5.20 | Baltruschat ChEMBL | 0 » -1 |
| 5.40 | Baltruschat ChEMBL | 0 » -1 |
| 6.95 | QSARToolbox | 0 » -1 |
| 7.95 | Baltruschat ChEMBL | 0 » -1 |