Molecule ID: SM05

SMILES: O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1

InChI: InChI=1S/C16H17ClN2O2/c17-15-9-8-14(21-15)16(20)18-12-6-2-3-7-13(12)19-10-4-1-5-11-19/h2-3,6-9H,1,4-5,10-11H2,(H,18,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.59 SAMPL6 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization