Geometry & MOs

Info

ID:	44115
PubChem CID:	10500802
Reduced:	ClON5H20C21 (1)
Stoich.:	ABC5D20E21 (1)
Weight, g/mol:	394.01782
ΔH_f, kcal/mol:	49.42
Dipole, Da:	8.08
IP(EA), eV:	-8.48(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-7-iodo-1-benzofuran-5-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CN3C(=C4C=CC=CC4=NC3=O)N2)C5=CC=CC=C5Cl

DOS

IR

Vibrations