Molecule ID: mol20899

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNC(C)C4)cc(=O)oc3c2C)OC1(C)C

InChI: InChI=1S/C29H37N3O8/c1-15-7-9-19(31-15)27(35)39-25-23(34)28(40-29(4,5)26(25)36-6)37-21-10-8-18-20(32-12-11-30-16(2)14-32)13-22(33)38-24(18)17(21)3/h7-10,13,16,23,25-26,28,30-31,34H,11-12,14H2,1-6H3/t16?,23-,25+,26-,28-/m1/s1

Experimental Macro pKa Values

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