Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 528Z4BZ8KK
EPA CompTox DTXSID40233072

Structure

InChI Key AQMWRBXTZPSEQF-UHFFFAOYSA-N
Smiles COC(=O)Cc1cc(C)cn1C
InChI
InChI=1S/C9H13NO2/c1-7-4-8(10(2)6-7)5-9(11)12-3/h4,6H,5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O2
Molecular Weight 167.09
AlogP 1.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 31.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 84145-71-1
NORMAN SUSDAT
FDA SRS 528Z4BZ8KK
PubChem 13221886
ChemSpider 14975173.0