Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G7Q93JFI8D
EPA CompTox DTXSID7057943

Structure

InChI Key AOQMRUTZEYVDIL-UHFFFAOYSA-N
Smiles NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1
InChI
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14Cl1F5N4O2
Molecular Weight 460.07
AlogP 4.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 83.03
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 119126-15-7
NORMAN SUSDAT
FDA SRS G7Q93JFI8D
PubChem 86353
ChemSpider 77871.0