Molecule ID: mol20007

SMILES: O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCCC1

InChI: InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19?,26-20+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization