Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00944834

Structure

InChI Key CPRRKBQRSXJSFW-UHFFFAOYSA-M
Smiles [Cl-].C=1C=CC(=CC1)C[N+]2=CC=C(C(=C2)C)C
InChI
InChI=1/C14H16N.ClH/c1-12-8-9-15(10-13(12)2)11-14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N
Molecular Weight 233.1
AlogP -0.36
Number of Rotational Bond 2.0
Polar Surface Area 3.88
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22185-44-0
NORMAN SUSDAT
PubChem 13978617