Molecule ID: mol526

SMILES: CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1

InChI: InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization