Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80458106

Structure

InChI Key JCXOJXALBTZEFE-GFCCVEGCSA-N
Smiles CN1[C@@H](CC2=CNC3=C2C=C(Br)C=C3)CCC1
InChI
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17BrN2
Molecular Weight 292.06
AlogP 3.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 19.03
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 143322-57-0
NORMAN SUSDAT
PubChem 11185464
ChemSpider 9360548.0