Geometry & MOs

Info

ID:	402393
PubChem CID:	135055824
Reduced:	NSO2C24H27 (1)
Stoich.:	ABC2D24E27 (1)
Weight, g/mol:	355.124215
ΔH_f, kcal/mol:	-41.25
Dipole, Da:	5.04
IP(EA), eV:	-8.9(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6S)-6-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C([C@H]4CCC[C@]3(C2)CC4)C5=CC=CC=C5

DOS

IR

Vibrations