Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GZ78W0R94U
EPA CompTox DTXSID30184943

Structure

InChI Key SJODITPGMMSNRF-UHFFFAOYSA-N
Smiles Nc1ccc2c(c1)C(=O)c1c2cccc1
InChI
InChI=1S/C13H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N1O1
Molecular Weight 195.07
AlogP 2.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 43.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 3096-57-9
NORMAN SUSDAT
FDA SRS GZ78W0R94U
PubChem 18357
ChemSpider 17336.0