Molecule ID: mol20428

SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1

InChI: InChI=1S/C34H32Cl2N4O2/c1-41-23-9-13-29-27(19-23)33(25-11-7-21(35)17-31(25)39-29)37-15-5-3-4-6-16-38-34-26-12-8-22(36)18-32(26)40-30-14-10-24(42-2)20-28(30)34/h7-14,17-20H,3-6,15-16H2,1-2H3,(H,37,39)(H,38,40)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization