Molecule ID: mol20894

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C

InChI: InChI=1S/C33H38N4O8/c1-19-9-11-22(35-19)31(40)44-29-27(39)32(45-33(3,4)30(29)41-5)42-24-12-10-21-23(18-26(38)43-28(21)20(24)2)36-14-16-37(17-15-36)25-8-6-7-13-34-25/h6-13,18,27,29-30,32,35,39H,14-17H2,1-5H3/t27-,29+,30-,32-/m1/s1

Experimental Macro pKa Values

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