Molecule ID: mol36304

SMILES: O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1

InChI: InChI=1S/C24H28N6O6/c31-22(32)12-21(24(35)36)30(15-18-6-2-4-8-27-18)10-9-29(14-17-5-1-3-7-26-17)20(23(33)34)11-19-13-25-16-28-19/h1-8,13,16,20-21H,9-12,14-15H2,(H,25,28)(H,31,32)(H,33,34)(H,35,36)/t20-,21-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.66 QSARToolbox -2 » -3
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Charge States and Microspecies Visualization