Molecule ID: mol2929

SMILES: Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1

InChI: InChI=1S/C18H21N5O2S/c1-12-15(16(24)20-10-14-3-2-6-19-9-14)26-17(21-12)23-8-7-22(18(23)25)11-13-4-5-13/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,20,24)

Experimental Macro pKa Values

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