Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W7N89V5FVH
EPA CompTox DTXSID30178726

Structure

InChI Key IMRVVUQHPUZLSC-UHFFFAOYSA-N
Smiles COc1cc2c(cc1)nc(C)o2
InChI
InChI=1S/C9H9NO2/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O2
Molecular Weight 163.06
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.26
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 23999-64-6
NORMAN SUSDAT
FDA SRS W7N89V5FVH
PubChem 90329
ChemSpider 81365.0