Molecule ID: mol16604
SMILES: Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChI: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Baltruschat ChEMBL | 2 » 1 |
| 4.01 | Baltruschat ChEMBL | 2 » 1 |
| 4.22 | AttenGpKa training set | 2 » 1 |
| 8.58 | AttenGpKa training set | 0 » -1 |
| 8.78 | Baltruschat ChEMBL | 0 » -1 |
| 11.16 | Baltruschat ChEMBL | 0 » -1 |