Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10175152

Structure

InChI Key FOCBRQQHNOKOJQ-UHFFFAOYSA-N
Smiles OCCN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1F
InChI
InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14Cl1F1N2O2
Molecular Weight 332.07
AlogP 2.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.9
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 20971-53-3
NORMAN SUSDAT
PubChem 30401
ChemSpider 28235.0