Molecule ID: mol16974

SMILES: C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C

InChI: InChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24+,31+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.76 OCHEM 2 » 1
2.76 Baltruschat ChEMBL 2 » 1
6.14 OCHEM 1 » 0
6.14 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization