Molecule ID: mol31
SMILES: CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.01 | Baltruschat ChEMBL | 0 » -1 |
| 3.80 | OCHEM | 0 » -1 |
| 3.80 | Settimo | 0 » -1 |
| 3.80 | Settimo | 0 » -1 |
| 3.89 | OCHEM | 0 » -1 |
| 3.98 | OCHEM | 0 » -1 |
| 3.98 | Settimo | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | Baltruschat ChEMBL | 0 » -1 |
| 4.02 | Baltruschat ChEMBL | 0 » -1 |
| 4.15 | AttenGpKa training set | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | Datawarrior | 0 » -1 |
| 4.25 | Baltruschat ChEMBL | 0 » -1 |
| 4.25 | QSARToolbox | 0 » -1 |
| 4.45 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.60 | OCHEM | 0 » -1 |
| 4.60 | OCHEM | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |
| 5.90 | Baltruschat ChEMBL | 0 » -1 |
| 6.56 | QSARToolbox | 0 » -1 |
| 6.75 | Baltruschat ChEMBL | 0 » -1 |