Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8060371

Structure

InChI Key FZEYVTFCMJSGMP-UHFFFAOYSA-N
Smiles O=c1c2ccccc2[nH]c2ccccc12
InChI
InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N1O1
Molecular Weight 195.07
AlogP 2.68
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 32.86
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 578-95-0
NORMAN SUSDAT
PubChem 2015
ChemSpider 10188539.0