Molecule ID: mol17946
SMILES: CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
InChI: InChI=1S/C15H15FN4OS/c1-19-4-6-20(7-5-19)15-18-12-13(21)10-8-9(16)2-3-11(10)17-14(12)22-15/h2-3,8H,4-7H2,1H3,(H,17,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.70 | AttenGpKa training set | 2 » 1 |
| 4.40 | AttenGpKa training set | 2 » 1 |
| 8.00 | OCHEM | 0 » -1 |
| 8.00 | Baltruschat ChEMBL | 0 » -1 |
| 8.00 | AttenGpKa training set | 0 » -1 |
| 10.00 | AttenGpKa training set | 0 » -1 |