Molecule ID: mol37609

SMILES: CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32

InChI: InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3/t16-,18-,19-,20-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.70 QSARToolbox 2 » 1
8.46 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization