[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(HEPTYLOXY)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068747

Structure

InChI Key JPBFKTCKZLMJED-UHFFFAOYSA-N
Smiles CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N1O1
Molecular Weight 293.18
AlogP 5.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 33.02
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 52364-72-4
NORMAN SUSDAT
PubChem 104172
ChemSpider 94048.0
CONTENTS