Molecule ID: mol553

SMILES: O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1

InChI: InChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31)/t24-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.00 Hunt 2 » 1
3.00 Hunt 2 » 1
9.60 Hunt 0 » -1
9.60 Hunt 0 » -1
9.60 Hunt 0 » -1
9.60 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization