Geometry & MOs

Info

ID:	166791
PubChem CID:	74734170
Reduced:	ON2C20H31 (1)
Stoich.:	AB2C20D31 (1)
Weight, g/mol:	525.27399
ΔH_f, kcal/mol:	-29.15
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753060
Charge, e:	0

Chem-info

IUPAC name:

[5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)N2CCCCC2CC[NH+]3CCCCC3

DOS

IR

Vibrations