Molecule ID: mol17841

SMILES: O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization