Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IZ1TTI0X5O
EPA CompTox DTXSID7059016

Structure

InChI Key GCSHUYKULREZSJ-UHFFFAOYSA-N
Smiles O=C(c1ccccc1)c1ncccc1
InChI
InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1O1
Molecular Weight 183.07
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.96
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 91-02-1
NORMAN SUSDAT
FDA SRS IZ1TTI0X5O
PubChem 7038
ChemSpider 6771.0