Molecule ID: mol31846

SMILES: OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1

InChI: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.44 OCHEM 2 » 1
3.44 OCHEM 2 » 1
6.14 OCHEM 1 » 0
6.14 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization