Molecule ID: mol17320

SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12

InChI: InChI=1S/C35H39N9OS/c1-23-21-46-31-16-29(24(2)41-34-30(17-36)33(37)39-22-40-34)32(35(45)44(23)31)27-8-6-7-26(15-27)19-43-13-10-25(11-14-43)18-42(3)20-28-9-4-5-12-38-28/h4-9,12,15-16,21-22,24-25H,10-11,13-14,18-20H2,1-3H3,(H3,37,39,40,41)/t24-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.00 OCHEM 2 » 1
7.00 Baltruschat ChEMBL 2 » 1
9.00 OCHEM 1 » 0
9.00 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization