Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V82SCC5X3Q
EPA CompTox DTXSID9024855

Structure

InChI Key ONADZNBSLRAJFW-UHFFFAOYSA-N
Smiles COc1c(C)ccc(N)c1
InChI
InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 35.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 16452-01-0
NORMAN SUSDAT
FDA SRS V82SCC5X3Q
PubChem 27882
ChemSpider 14566.0