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

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068789

Structure

InChI Key KPQVQWUNELODQE-UHFFFAOYSA-N
Smiles CCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N1O1
Molecular Weight 251.13
AlogP 4.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 33.02
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 52709-87-2
NORMAN SUSDAT
PubChem 104292
ChemSpider 94152.0
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