Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F9ET9H97EF

Structure

InChI Key ZDEFHFJZEDEKJO-UHFFFAOYSA-N
Smiles Fc1ccccc1-c1cc(c[nH]1)C#N
InChI
InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7F1N2
Molecular Weight 186.06
AlogP 2.69
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 39.58
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1240948-77-9
NORMAN SUSDAT
FDA SRS F9ET9H97EF
PubChem 46908592
ChemSpider 35142336.0