Molecule ID: mol16368
SMILES: O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1
InChI: InChI=1S/C19H18ClFN4O4/c20-14-2-1-11(7-15(14)21)17-13(9-22-4-6-28-17)10-25-5-3-12(8-16(25)26)18-23-19(27)29-24-18/h1-3,5,7-8,13,17,22H,4,6,9-10H2,(H,23,24,27)/t13-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.89 | OCHEM | 1 » 0 |
| 5.89 | Baltruschat ChEMBL | 1 » 0 |