Molecule ID: mol16364

SMILES: O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O

InChI: InChI=1S/C18H18ClFN2O4/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-26-16)10-22-6-1-2-13(17(22)23)18(24)25/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,24,25)/t12-,16-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.58 OCHEM 1 » 0
2.58 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization