Molecule ID: mol19296

SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCOCC1

InChI: InChI=1S/C41H47ClN6O6/c1-3-53-34-24-31(12-9-27(34)11-14-35(49)54-22-19-48-17-20-52-21-18-48)45-40(51)41(15-6-16-41)46-39(50)29-10-13-32-33(23-29)47(2)37(36(32)28-7-4-5-8-28)38-43-25-30(42)26-44-38/h9-14,23-26,28H,3-8,15-22H2,1-2H3,(H,45,51)(H,46,50)/b14-11+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.70 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization