Molecule ID: mol17652

SMILES: Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1

InChI: InChI=1S/C22H27N7OS/c1-15-20(31-22(25-15)26-16-4-2-3-5-16)18-8-9-23-21(27-18)28-19-7-6-17(14-24-19)29-10-12-30-13-11-29/h6-9,14,16H,2-5,10-13H2,1H3,(H,25,26)(H,23,24,27,28)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.98 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization