Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4QQ7X85Y65
EPA CompTox DTXSID70185373

Structure

InChI Key VTYZDTAGEMAJMM-UHFFFAOYSA-N
Smiles COc1ccc(Oc2ccc(N)cc2)cc1
InChI
InChI=1S/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N1O2
Molecular Weight 215.09
AlogP 3.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 44.48
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 31465-36-8
NORMAN SUSDAT
FDA SRS 4QQ7X85Y65
PubChem 101402
ChemSpider 91627.0