Geometry & MOs

Info

ID:	127505
PubChem CID:	51004444
Reduced:	NO2C25H36 (1)
Stoich.:	AB2C25D36 (1)
Weight, g/mol:	314.028
ΔH_f, kcal/mol:	-60.38
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751031
Charge, e:	0

Chem-info

IUPAC name:

(1R,4S)-2-(4-iodopyridin-2-yl)-7-methyl-7-azabicyclo[2.2.1]heptane

Drug info:

PubChemData

Smile

CC(C)C[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C3CCCC=C3C4=CC=CC=C4)C

DOS

IR

Vibrations