Geometry & MOs

Info

ID:	39844
PubChem CID:	8142556
Reduced:	NOCl3H12C16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	375.94966
ΔH_f, kcal/mol:	18.67
Dipole, Da:	3.2
IP(EA), eV:	-8.7(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N=C/C=C/C2=C(C=C(C=C2)Cl)Cl)Cl

DOS

IR

Vibrations