Molecule ID: mol365
SMILES: CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChI: InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.91 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | Baltruschat ChEMBL | 0 » -1 |
| 4.05 | AttenGpKa training set | 0 » -1 |
| 4.30 | OCHEM | 0 » -1 |
| 4.30 | Settimo | 0 » -1 |