Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90275624

Structure

InChI Key FBAMWRYINJFGPJ-UHFFFAOYSA-N
Smiles OC(=O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O
InChI
InChI=1S/C16H8ClF2NO3/c17-12-6-14-10(5-13(12)19)15(21)11(16(22)23)7-20(14)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H8Cl1F2N1O3
Molecular Weight 335.02
AlogP 3.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 59.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 98105-79-4
NORMAN SUSDAT
PubChem 57338
ChemSpider 51692.0