Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D6LM439T76
EPA CompTox DTXSID90187475

Structure

InChI Key NSLJVQUDZCZJLK-UHFFFAOYSA-N
Smiles N1=CC=2C=C(OC)C(OC)=CC2CC1
InChI
InChI=1/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NO2
Molecular Weight 191.09
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 30.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3382-18-1
NORMAN SUSDAT
FDA SRS D6LM439T76
PubChem 30058