Molecule ID: mol20005

SMILES: O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCNCC1

InChI: InChI=1S/C22H22BrN5O2/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24-25H,7-12H2,(H,26,29)/b21-19?,27-20+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization