Geometry & MOs

Info

ID:	408631
PubChem CID:	135081399
Reduced:	N2O4C11H11 (1)
Stoich.:	A2B4C11D11 (1)
Weight, g/mol:	184.109944
ΔH_f, kcal/mol:	-73.1
Dipole, Da:	6.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760317
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,4S,6R)-6-hydroxy-2-methylbicyclo[2.2.2]octane-2-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)CC1=[N+](NOC1=O)C2=CC=CC=C2

DOS

IR

Vibrations