Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V3Z5U3FL10
EPA CompTox DTXSID4059257

Structure

InChI Key NAZDVUBIEPVUKE-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(N)c1
InChI
InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O2
Molecular Weight 153.08
AlogP 1.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 44.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 102-56-7
NORMAN SUSDAT
FDA SRS V3Z5U3FL10
PubChem 7613
ChemSpider 13869661.0