Molecule ID: mol16366
SMILES: O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
InChI: InChI=1S/C19H18ClFN4O4/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-28-16)10-25-6-1-2-13(18(25)26)17-23-19(27)29-24-17/h1-4,6,8,12,16,22H,5,7,9-10H2,(H,23,24,27)/t12-,16-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.45 | OCHEM | 1 » 0 |
| 5.45 | Baltruschat ChEMBL | 1 » 0 |