Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1041841

Structure

InChI Key VYYIBOGGJBEGGU-UHFFFAOYSA-N
Smiles Nc1cnn(-c2ccc(cc2)C(F)(F)F)c(=O)c1Cl
InChI
InChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-6(2-4-7)11(13,14)15/h1-5H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7Cl1F3N3O1
Molecular Weight 289.02
AlogP 2.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 60.91
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 23576-24-1
NORMAN SUSDAT
PubChem 90188
ChemSpider 81420.0