Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H33TY2BZE4
EPA CompTox DTXSID90159632

Structure

InChI Key CYWIZMOZBTXFIL-UHFFFAOYSA-N
Smiles COC(=O)c1nc(C)ccc1
InChI
InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 1.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13602-11-4
NORMAN SUSDAT
FDA SRS H33TY2BZE4
PubChem 73022
ChemSpider 65824.0