Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1PV3S9WP3D
EPA CompTox DTXSID80149365

Structure

InChI Key BCSVCWVQNOXFGL-UHFFFAOYSA-N
Smiles O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChI
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12F3N3O3S
Molecular Weight 419.06
AlogP 3.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 85.08
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 110703-94-1
NORMAN SUSDAT
FDA SRS 1PV3S9WP3D
PubChem 1613