Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KQA442BL6W
EPA CompTox DTXSID50206292

Structure

InChI Key DIVNUTGTTIRPQA-UHFFFAOYSA-N
Smiles COc1c(OC)cc(CN)cc1
InChI
InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O2
Molecular Weight 167.09
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 44.48
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5763-61-1
NORMAN SUSDAT
FDA SRS KQA442BL6W
PubChem 79832
ChemSpider 72125.0