Molecule ID: mol17844

SMILES: O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21

InChI: InChI=1S/C23H21N5O2/c29-22-15-11-17(27-20(15)23(13-26-22)7-3-8-24-12-23)16-6-9-25-21(28-16)19-10-14-4-1-2-5-18(14)30-19/h1-2,4-6,9-11,24,27H,3,7-8,12-13H2,(H,26,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization