Molecule ID: mol17954
SMILES: CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
InChI: InChI=1S/C11H7FN2O3S2/c1-19(16,17)11-14-8-9(15)6-4-5(12)2-3-7(6)13-10(8)18-11/h2-4H,1H3,(H,13,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | AttenGpKa training set | 1 » 0 |
| 5.50 | OCHEM | 0 » -1 |
| 5.50 | Baltruschat ChEMBL | 0 » -1 |
| 5.50 | AttenGpKa training set | 0 » -1 |
| 6.50 | AttenGpKa training set | 0 » -1 |