Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N1GY2UD3JX
EPA CompTox DTXSID4057637

Structure

InChI Key ACFJNTXCEQCDBX-UHFFFAOYSA-N
Smiles COc1cc(CC#N)cc(OC)c1OC
InChI
InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O3
Molecular Weight 207.09
AlogP 1.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 51.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13338-63-1
NORMAN SUSDAT
FDA SRS N1GY2UD3JX
PubChem 25887
ChemSpider 24118.0