Molecule ID: mol37
SMILES: COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | QSARToolbox | 0 » -1 |
| 4.13 | Datawarrior | 0 » -1 |
| 4.15 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.15 | QSARToolbox | 0 » -1 |
| 4.18 | Settimo | 0 » -1 |
| 4.35 | OCHEM | 0 » -1 |
| 4.57 | Datawarrior | 0 » -1 |
| 4.57 | QSARToolbox | 0 » -1 |
| 4.57 | QSARToolbox | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |