Molecule ID: mol19080

SMILES: Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2

InChI: InChI=1S/C22H17N5OS/c1-13-20(29-12-25-13)6-7-28-17-5-3-14-8-19-21(26-27-22(19)18(14)9-17)15-2-4-16(10-23)24-11-15/h2-5,9,11-12H,6-8H2,1H3,(H,26,27)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.30 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization