Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20233671

Structure

InChI Key MSMHDJPCXSJKSY-UHFFFAOYSA-N
Smiles N#CCN1CCC(C(=O)C2=CC=C(F)C=C2)CC1
InChI
InChI=1/C14H15FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-6,8-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15FN2O
Molecular Weight 246.12
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 44.1
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84682-24-6
NORMAN SUSDAT
PubChem 3020042