Molecule ID: mol29799

SMILES: CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1

InChI: InChI=1S/C18H19ClN2/c1-21-12-9-15(10-13-21)18(17-4-2-3-11-20-17)14-5-7-16(19)8-6-14/h2-8,11H,9-10,12-13H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.64 AttenGpKa training set 2 » 1
8.78 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization