Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9VH7LQN5JE
EPA CompTox DTXSID8061557

Structure

InChI Key RBKHNGHPZZZJCI-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N1O1
Molecular Weight 197.08
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 43.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1137-41-3
NORMAN SUSDAT
FDA SRS 9VH7LQN5JE
PubChem 14346
ChemSpider 13707.0