Molecule ID: mol2978

SMILES: O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32

InChI: InChI=1S/C26H26ClN3O4/c27-20-3-1-17(2-4-20)14-28-26(33)23-16-30-21(5-8-31)13-19-11-18(12-22(24(19)30)25(23)32)15-29-6-9-34-10-7-29/h1-4,11-13,16,31H,5-10,14-15H2,(H,28,33)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.90 Novartis 1 » 0
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Charge States and Microspecies Visualization