Geometry & MOs

Info

ID:	51412
PubChem CID:	12014074
Reduced:	ClNSO3C20H20 (1)
Stoich.:	ABCD3E20F20 (1)
Weight, g/mol:	389.085242
ΔH_f, kcal/mol:	-87.01
Dipole, Da:	5.54
IP(EA), eV:	-9.29(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3CC[C@H]([C@@H]2C4=CC=C(C=C4)Cl)C(=O)C3

DOS

IR

Vibrations