Molecule ID: SM24

SMILES: COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1

InChI: InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.60 SAMPL6 1 » 0
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Charge States and Microspecies Visualization