Molecule ID: mol17698

SMILES: CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1

InChI: InChI=1S/C25H26N8O5S/c1-15(34)29-18-7-9-20-22(13-18)31-23-14-19(33(35)36)8-10-21(23)24(20)30-16-3-5-17(6-4-16)32-39(37,38)12-2-11-28-25(26)27/h3-10,13-14,32H,2,11-12H2,1H3,(H,29,34)(H,30,31)(H4,26,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization