Geometry & MOs

Info

ID:	127460
PubChem CID:	51002868
Reduced:	FSN3O3C14H22 (1)
Stoich.:	ABC3D3E14F22 (1)
Weight, g/mol:	347.188529
ΔH_f, kcal/mol:	-107.65
Dipole, Da:	4.72
IP(EA), eV:	-8.79(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-2-yl]-3-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

CN1CCC=C(C1)C2=NSN=C2OCCOCCOCCF

DOS

IR

Vibrations