Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YC360F525A
EPA CompTox DTXSID70148246

Structure

InChI Key NAGJQQFMJKMXJQ-UHFFFAOYSA-N
Smiles COc1cc2c(cc1)nc(C)cc2
InChI
InChI=1S/C11H11NO/c1-8-3-4-9-7-10(13-2)5-6-11(9)12-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O1
Molecular Weight 173.08
AlogP 2.55
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1078-28-0
NORMAN SUSDAT
FDA SRS YC360F525A
PubChem 70648
ChemSpider 63814.0