Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60209956

Structure

InChI Key GBJAQCLSQLBKOW-UHFFFAOYSA-N
Smiles N#CC1(NC2=CC=C(F)C=C2)CCN(CC=3C=CC=CC3)CC1
InChI
InChI=1/C19H20FN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20FN3
Molecular Weight 309.16
AlogP 3.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 61085-37-8
NORMAN SUSDAT
PubChem 3017222