Molecule ID: mol17323

SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12

InChI: InChI=1S/C32H40N8O2S/c1-20-18-43-28-13-26(23(4)37-31-27(14-33)30(34)35-19-36-31)29(32(41)40(20)28)25-9-6-8-24(12-25)17-38(5)10-7-11-39-15-21(2)42-22(3)16-39/h6,8-9,12-13,18-19,21-23H,7,10-11,15-17H2,1-5H3,(H3,34,35,36,37)/t21-,22+,23-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization