Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20209957

Structure

InChI Key DICTXEPQAOBPNR-UHFFFAOYSA-N
Smiles O=C(N)C1(NC2=CC=C(F)C=C2)CCN(CC=3C=CC=CC3)CC1
InChI
InChI=1/C19H22FN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22FN3O
Molecular Weight 327.17
AlogP 3.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 59.35
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 61085-41-4
NORMAN SUSDAT
PubChem 3017223