Molecule ID: mol34
SMILES: CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChI: InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.03 | OCHEM | 0 » -1 |
| 4.03 | Settimo | 0 » -1 |
| 4.04 | AttenGpKa training set | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.22 | QSARToolbox | 0 » -1 |
| 4.22 | OCHEM | 0 » -1 |
| 4.22 | Datawarrior | 0 » -1 |
| 4.22 | OCHEM | 0 » -1 |
| 4.27 | OCHEM | 0 » -1 |
| 4.30 | OCHEM | 0 » -1 |
| 4.30 | Settimo | 0 » -1 |
| 4.30 | Settimo | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.60 | OCHEM | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |