Molecule ID: mol16178

SMILES: CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1

InChI: InChI=1S/C23H22N4O2/c1-26-9-11-27(12-10-26)16-6-4-5-15(13-16)20-21(23(29)25-22(20)28)18-14-24-19-8-3-2-7-17(18)19/h2-8,13-14,24H,9-12H2,1H3,(H,25,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization