[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-HEPTYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068280

Structure

InChI Key ZGOWXOZNUNZPAV-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N1
Molecular Weight 277.18
AlogP 5.74
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 23.79
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 41122-71-8
NORMAN SUSDAT
PubChem 170468
ChemSpider 149039.0
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