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

Structure

InChI Key RLSFDUAUKXKPCZ-UHFFFAOYSA-N
Smiles NC(Cc1cc(F)c(F)cc1F)=CC(=O)N1CCn2c(C1)nnc2C(F)(F)F
InChI
InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13F6N5O1
Molecular Weight 405.1
AlogP 2.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 77.04
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 767340-03-4
NORMAN SUSDAT
PubChem 53400273
ChemSpider 22547233.0