Molecule ID: mol16365
SMILES: O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChI: InChI=1S/C18H18ClFN6O2/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-28-16)10-26-6-1-2-13(18(26)27)17-22-24-25-23-17/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,22,23,24,25)/t12-,16-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | OCHEM | 1 » 0 |
| 3.88 | Baltruschat ChEMBL | 1 » 0 |