Molecule ID: mol19711

SMILES: O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1

InChI: InChI=1S/C27H25N5O2/c33-25(20-7-6-17-4-1-2-5-18(17)12-20)32-23-13-19(8-11-29-23)22-14-21-24(31-22)27(16-30-26(21)34)9-3-10-28-15-27/h1-2,4-8,11-14,28,31H,3,9-10,15-16H2,(H,30,34)(H,29,32,33)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization