Molecule ID: mol20003

SMILES: O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCO)CC1

InChI: InChI=1S/C24H26BrN5O3/c25-16-5-6-17-20(15-16)27-24(32)21(17)23-22(18-3-1-2-4-19(18)26-23)28-33-14-12-30-9-7-29(8-10-30)11-13-31/h1-6,15,26,31H,7-14H2,(H,27,32)/b23-21-,28-22+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization