Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y32C4K1M5V
EPA CompTox DTXSID2068767

Structure

InChI Key HEDYZFYQYPWWCC-UHFFFAOYSA-N
Smiles CC(=C)c1c(N)cccc1
InChI
InChI=1S/C9H11N/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1,10H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1
Molecular Weight 133.09
AlogP 2.3
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 52562-19-3
NORMAN SUSDAT
FDA SRS Y32C4K1M5V
PubChem 96494
ChemSpider 87111.0