Molecule ID: mol567

SMILES: O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F

InChI: InChI=1S/C19H21Cl2F3N4O3/c20-15-2-1-13(7-16(15)21)31-12-3-5-28(6-4-12)10-11(29)8-25-18(30)14-9-26-27-17(14)19(22,23)24/h1-2,7,9,11-12,29H,3-6,8,10H2,(H,25,30)(H,26,27)/t11-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.60 Hunt 1 » 0
7.60 Hunt 1 » 0
9.10 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization