Molecule ID: mol20152

SMILES: CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2

InChI: InChI=1S/C26H28N6O4/c1-35-23-15-31(10-11-32-21-12-17(13-27)2-3-18(21)4-7-25(32)34)9-8-20(23)28-14-19-5-6-22-26(29-19)30-24(33)16-36-22/h2-7,12,20,23,28H,8-11,14-16H2,1H3,(H,29,30,33)/t20-,23-/m1/s1

Experimental Macro pKa Values

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