Molecule ID: mol5000

SMILES: CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12

InChI: InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.26 IUPAC digitized pKa 2 » 1
8.29 QSARToolbox 2 » 1
8.29 IUPAC digitized pKa 2 » 1
10.45 IUPAC digitized pKa 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization