Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1064112

Structure

InChI Key NKGQJOPVOVQZOK-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCN(CC)c1cc(C)c(cc1)[N+]#N
InChI
InChI=1S/C11H16N3/c1-4-14(5-2)10-6-7-11(13-12)9(3)8-10/h6-8H,4-5H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N3
Molecular Weight 190.13
AlogP 3.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 31.39
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6098-53-9
NORMAN SUSDAT
PubChem 20537754
ChemSpider 15149817.0