Molecule ID: mol17318

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

InChI: InChI=1S/C31H35F3N8OS/c1-19-17-44-26-14-24(20(2)39-29-25(15-35)28(36)37-18-38-29)27(30(43)42(19)26)22-6-4-5-21(13-22)16-41-10-7-23(8-11-41)40(3)12-9-31(32,33)34/h4-6,13-14,17-18,20,23H,7-12,16H2,1-3H3,(H3,36,37,38,39)/t20-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization