Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PU8C3H9KIY
EPA CompTox DTXSID80232701

Structure

InChI Key PPLHLTAXAFQXGE-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)onc1c1c(Cl)cccc1F
InChI
InChI=1S/C13H11ClFNO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl1F1N1O3
Molecular Weight 283.04
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.33
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 83817-51-0
NORMAN SUSDAT
FDA SRS PU8C3H9KIY
PubChem 3019365
ChemSpider 2286611.0