Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00179700

Structure

InChI Key WANAXLMRGYGCPC-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc2c([nH]1)ccc(O)c2
InChI
InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O3
Molecular Weight 205.07
AlogP 2.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 62.32
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 24985-85-1
NORMAN SUSDAT
PubChem 90677
ChemSpider 29070.0