Molecule ID: mol19297

SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCCC1

InChI: InChI=1S/C41H47ClN6O5/c1-3-52-34-24-31(14-11-27(34)13-16-35(49)53-22-21-48-19-6-7-20-48)45-40(51)41(17-8-18-41)46-39(50)29-12-15-32-33(23-29)47(2)37(36(32)28-9-4-5-10-28)38-43-25-30(42)26-44-38/h11-16,23-26,28H,3-10,17-22H2,1-2H3,(H,45,51)(H,46,50)/b16-13+

Experimental Macro pKa Values

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