Molecule ID: mol16605
SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.83 | AttenGpKa training set | 2 » 1 |
| 3.90 | Baltruschat ChEMBL | 2 » 1 |
| 3.90 | Baltruschat ChEMBL | 2 » 1 |
| 3.92 | Baltruschat ChEMBL | 2 » 1 |
| 4.00 | Baltruschat ChEMBL | 2 » 1 |
| 7.69 | Baltruschat ChEMBL | 1 » 0 |
| 8.04 | AttenGpKa training set | 1 » 0 |
| 8.19 | Baltruschat ChEMBL | 1 » 0 |