Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60350811

Structure

InChI Key GLCZQTLCVLVFGV-UHFFFAOYSA-N
Smiles COC1=CC=CC2=C1C=C(N2)C(=O)OC
InChI
InChI=1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O3
Molecular Weight 205.07
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 51.32
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 111258-23-2
NORMAN SUSDAT
PubChem 688172
ChemSpider 599655.0