Molecule ID: mol20672

SMILES: NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1

InChI: InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)/t12-,18-/m1/s1

Experimental Macro pKa Values

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