Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70987314

Structure

InChI Key OXXJVMUTSUYQBR-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=2C=C(OC)C=CC2N1
InChI
InChI=1/C11H11NO3/c1-14-8-3-4-9-7(5-8)6-10(12-9)11(13)15-2/h3-6,12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11NO3
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 67929-86-6
NORMAN SUSDAT
PubChem 2728184