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

Structure

InChI Key NOUFLZSMHQHSHA-UHFFFAOYSA-N
Smiles Fc1ccccc1C(=O)CC(C#N)C#N
InChI
InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7F1N2O1
Molecular Weight 202.05
AlogP 2.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 64.65
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 312307-38-3
NORMAN SUSDAT
PubChem 86660270
ChemSpider 45891878.0