Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30197932

Structure

InChI Key YFSXBSRGIRSXAD-UHFFFAOYSA-N
Smiles O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CC(F)(F)F
InChI
InChI=1/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11ClF4N2O
Molecular Weight 370.05
AlogP 4.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 32.67
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 49606-44-2
NORMAN SUSDAT
PubChem 93250