Molecule ID: mol5001

SMILES: CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12

InChI: InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.06 IUPAC digitized pKa 2 » 1
8.06 QSARToolbox 2 » 1
8.09 IUPAC digitized pKa 2 » 1
8.09 QSARToolbox 2 » 1
10.29 IUPAC digitized pKa 1 » 0
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Charge States and Microspecies Visualization