Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9ZE6124VOI
EPA CompTox DTXSID00176956

Structure

InChI Key XIXJQNFTNSQTBT-UHFFFAOYSA-N
Smiles O=C=Nc1ccc2ccccc2c1
InChI
InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7N1O1
Molecular Weight 169.05
AlogP 2.81
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2243-54-1
NORMAN SUSDAT
FDA SRS 9ZE6124VOI
PubChem 16718
ChemSpider 15849.0