Geometry & MOs

Info

ID:	51411
PubChem CID:	12014072
Reduced:	ClFO3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	389.085242
ΔH_f, kcal/mol:	-161.63
Dipole, Da:	2.72
IP(EA), eV:	-9.63(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,4R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octan-5-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@](CC=C)([C@@H](C1=CC=C(C=C1)Cl)O)F

DOS

IR

Vibrations