Molecule ID: mol160

SMILES: CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC

InChI: InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization