Molecule ID: mol16478

SMILES: c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1

InChI: InChI=1S/C27H31N7S/c1-2-6-21(7-3-1)20-32-13-9-22(10-14-32)29-26-25-23(11-19-35-25)30-27(31-26)34-17-15-33(16-18-34)24-8-4-5-12-28-24/h1-8,11-12,19,22H,9-10,13-18,20H2,(H,29,30,31)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.88 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization