Molecule ID: mol169

SMILES: CN1CC(C(=O)N[C@]2(C)O[C@]3(O)C(C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21

InChI: InChI=1S/C34H36N4O5/c1-33(36-31(40)21-15-23-22-10-6-11-25-28(22)20(17-35-25)16-26(23)37(2)18-21)30(39)29-24(14-19-8-4-3-5-9-19)32(41)38-13-7-12-27(38)34(29,42)43-33/h3-6,8-11,15,17,21,24,26-27,29,35,42H,7,12-14,16,18H2,1-2H3,(H,36,40)/t21?,24-,26-,27+,29?,33-,34+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.30 Settimo 1 » 0
6.30 Settimo 1 » 0
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Charge States and Microspecies Visualization