Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AH74GPR4IK
EPA CompTox DTXSID9062433

Structure

InChI Key OLXYLDUSSBULGU-UHFFFAOYSA-N
Smiles COC(=O)C1=CC=NC=C1
InChI
InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O2
Molecular Weight 137.05
AlogP 0.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.19
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2459-09-8
NORMAN SUSDAT
FDA SRS AH74GPR4IK
PubChem 227085
ChemSpider 16241.0