Geometry & MOs

Info

ID:	14457
PubChem CID:	412007
Reduced:	NOBr2H16C17 (1)
Stoich.:	ABC2D16E17 (1)
Weight, g/mol:	409.95781
ΔH_f, kcal/mol:	12.87
Dipole, Da:	7.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963971
Charge, e:	1

Chem-info

IUPAC name:

2-(3,5-dibromopyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC(=C2)C(=O)C[N+]3=CC(=CC(=C3)Br)Br

DOS

IR

Vibrations