Molecule ID: mol20001

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

InChI: InChI=1S/C26H30BrN5O4/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33/h1-6,17,28,33H,7-16H2,(H,29,34)/b25-23-,30-24+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization