Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10203060

Structure

InChI Key FERWLTQKKCMCTA-UHFFFAOYSA-N
Smiles Cc1c(Oc2ccccc2)cncc1
InChI
InChI=1S/C12H11NO/c1-10-7-8-13-9-12(10)14-11-5-3-2-4-6-11/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N1O1
Molecular Weight 185.08
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 54629-96-8
NORMAN SUSDAT
PubChem 3016902
ChemSpider 2284751.0