Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80233071

Structure

InChI Key WCBFEGBRVMJQBR-UHFFFAOYSA-N
Smiles FC1=CC=C(NCCCO)C(N)=C1
InChI
InChI=1/C9H13FN2O/c10-7-2-3-9(8(11)6-7)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13FN2O
Molecular Weight 184.1
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 58.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 84145-70-0
NORMAN SUSDAT
PubChem 3019733