Molecule ID: mol30113

SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1

InChI: InChI=1S/C25H28N4O6/c1-2-34-24(32)22(12-17-8-10-20(30)11-9-17)28-23(31)21(13-19-14-26-16-27-19)29-25(33)35-15-18-6-4-3-5-7-18/h3-11,14,16,21-22,30H,2,12-13,15H2,1H3,(H,26,27)(H,28,31)(H,29,33)/t21-,22-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.25 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization