Molecule ID: mol17100

SMILES: O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

InChI: InChI=1S/C20H24BrN5O3S/c21-17-1-3-18(4-2-17)30(28,29)26-13-11-25(12-14-26)20(27)16-6-9-24(10-7-16)19-5-8-22-15-23-19/h1-5,8,15-16H,6-7,9-14H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization