Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70883882

Structure

InChI Key LKGFNNSOZPTLSS-UHFFFAOYSA-M
Smiles [Br-].C=1C=CC(=CC1)C[N+]=2C=CC=CC2C
InChI
InChI=1/C13H14N.BrH/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13;/h2-10H,11H2,1H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N
Molecular Weight 263.03
AlogP -0.67
Number of Rotational Bond 2.0
Polar Surface Area 3.88
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2654-66-2
NORMAN SUSDAT
PubChem 75862