Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052596

Structure

InChI Key XDJAAZYHCCRJOK-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C#N
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 33.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 874-90-8
NORMAN SUSDAT
PubChem 70129
ChemSpider 21112332.0