Geometry & MOs

Info

ID:	46510
PubChem CID:	10524845
Reduced:	BrN2O6H13C15 (1)
Stoich.:	AB2C6D13E15 (1)
Weight, g/mol:	397.01749
ΔH_f, kcal/mol:	-141.43
Dipole, Da:	7.68
IP(EA), eV:	-9.37(-1.89)
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-carbaldehyde

Drug info:

PubChemData

Smile

CC1(OC(=O)C(C(=O)O1)(CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])Br)C

DOS

IR

Vibrations