Molecule ID: mol19299

SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(=O)N1CCN(C)CC1

InChI: InChI=1S/C42H48ClN7O6/c1-4-55-34-23-31(13-10-27(34)12-15-36(52)56-26-35(51)50-20-18-48(2)19-21-50)46-41(54)42(16-7-17-42)47-40(53)29-11-14-32-33(22-29)49(3)38(37(32)28-8-5-6-9-28)39-44-24-30(43)25-45-39/h10-15,22-25,28H,4-9,16-21,26H2,1-3H3,(H,46,54)(H,47,53)/b15-12+

Experimental Macro pKa Values

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