Molecule ID: mol18118

SMILES: O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1

InChI: InChI=1S/C48H52N6O4/c55-45(41-17-11-33-53(41)47(57)43(51-29-7-8-30-51)37-13-3-1-4-14-37)49-39-25-21-35(22-26-39)19-20-36-23-27-40(28-24-36)50-46(56)42-18-12-34-54(42)48(58)44(52-31-9-10-32-52)38-15-5-2-6-16-38/h1-6,13-16,21-28,41-44H,7-12,17-18,29-34H2,(H,49,55)(H,50,56)/t41-,42-,43+,44+/m0/s1

Experimental Macro pKa Values

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