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

Structure

InChI Key CDBOLBWUDUAOPR-UHFFFAOYSA-N
Smiles O=C(N=CC1=CC=C(OC)C=C1)OCC
InChI
InChI=1/C11H13NO3/c1-3-15-11(13)12-8-9-4-6-10(14-2)7-5-9/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NO3
Molecular Weight 207.09
AlogP 2.27
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 47.89
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 81977-68-6
NORMAN SUSDAT
PubChem 2759536