Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80369304

Structure

InChI Key SZWNDAUMBWLYOQ-UHFFFAOYSA-N
Smiles CC1=CC2=C(C=C1)N=CO2
InChI
InChI=1S/C8H7NO/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 2.14
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 10531-80-3
NORMAN SUSDAT
PubChem 2724969
ChemSpider 2007083.0