Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 754S12614M
EPA CompTox DTXSID7057993

Structure

InChI Key SWBHWUYHHJCADA-UHFFFAOYSA-N
Smiles c1ccc(c(c1)c2nnc(nn2)c3c(cccc3F)F)Cl
InChI
InChI=1S/C14H7ClF2N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7ClF2N4
Molecular Weight 304.03
AlogP 3.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 51.56
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 162320-67-4
NORMAN SUSDAT
FDA SRS 754S12614M
PubChem 153985
ChemSpider 135715.0