Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30361479

Structure

InChI Key JLSXYCZRMYCIMY-UHFFFAOYSA-N
Smiles CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H10Cl1F3N2O3
Molecular Weight 382.03
AlogP 3.63
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 61.19
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 100491-29-0
NORMAN SUSDAT
PubChem 1268243
ChemSpider 1064903.0