Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067961

Structure

InChI Key JBFOBBGWDSHIHK-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(CC#N)cccc1
InChI
InChI=1S/C10H10N2O/c1-8(13)12-10-5-3-2-4-9(10)6-7-11/h2-5H,6H2,1H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O1
Molecular Weight 174.08
AlogP 2.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 56.38
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 36268-59-4
NORMAN SUSDAT
PubChem 118934
ChemSpider 106278.0