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

Structure

InChI Key PPUHQXZSLCCTAN-UHFFFAOYSA-N
Smiles Nc1ccc(Cc2ccc(N)c(Cl)c2Cl)c(Cl)c1Cl
InChI
InChI=1S/C13H10Cl4N2/c14-10-6(1-3-8(18)12(10)16)5-7-2-4-9(19)13(17)11(7)15/h1-4H,5,18-19H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Cl4N2
Molecular Weight 333.96
AlogP 5.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 42240-73-3
NORMAN SUSDAT