Molecule ID: mol17325

SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12

InChI: InChI=1S/C35H40N8OS/c1-24-22-45-31-18-29(25(2)40-34-30(19-36)33(37)38-23-39-34)32(35(44)43(24)31)28-14-10-13-27(17-28)21-42(4)16-9-8-15-41(3)20-26-11-6-5-7-12-26/h5-7,10-14,17-18,22-23,25H,8-9,15-16,20-21H2,1-4H3,(H3,37,38,39,40)/t25-/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
9.10 OCHEM 1 » 0
9.10 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization