Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071692

Structure

InChI Key CARKMBGHKLICNI-UHFFFAOYSA-N
Smiles COC(=O)c1c(cccc1)N=CC
InChI
InChI=1S/C10H11NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h3-7H,1-2H3/b11-3-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 2.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.66
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68556-21-8
NORMAN SUSDAT
PubChem 110591
ChemSpider 95611.0