Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UY5E89BBS6
EPA CompTox DTXSID4074695

Structure

InChI Key KLXSUMLEPNAZFK-UHFFFAOYSA-N
Smiles COc1cccc(c1)C#N
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/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 1527-89-5
NORMAN SUSDAT
FDA SRS UY5E89BBS6
PubChem 73712
ChemSpider 66355.0