Molecule ID: mol18533

SMILES: NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1

InChI: InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1

Experimental Macro pKa Values

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