Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60157741

Structure

InChI Key FQDRMHHCWZAXJM-UHFFFAOYSA-N
Smiles NC1Cc2cc3OCOc3cc2C1
InChI
InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 0.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 132741-81-2
NORMAN SUSDAT
PubChem 125558
ChemSpider 111694.0