Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7064108

Structure

InChI Key GXAWUBYDAYVYDD-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCNc1c(C)cc(cc1)[N+]#N
InChI
InChI=1S/C9H12N3/c1-3-11-9-5-4-8(12-10)6-7(9)2/h4-6,11H,3H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N3
Molecular Weight 162.1
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 40.18
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6087-59-8
NORMAN SUSDAT
PubChem 24213170
ChemSpider 21172275.0