Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069281

Structure

InChI Key CYOCOPFRHXZYGA-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCN(Cc1ccccc1)c1ccc(cc1)[N+]#N
InChI
InChI=1S/C15H16N3/c1-2-18(12-13-6-4-3-5-7-13)15-10-8-14(17-16)9-11-15/h3-11H,2,12H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N3
Molecular Weight 238.13
AlogP 4.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 31.39
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 58672-61-0
NORMAN SUSDAT
PubChem 57351193
ChemSpider 21161820.0