Geometry & MOs

Info

ID:	391480
PubChem CID:	135005619
Reduced:	NSO4C20H23 (1)
Stoich.:	ABC4D20E23 (1)
Weight, g/mol:	369.139865
ΔH_f, kcal/mol:	-111.26
Dipole, Da:	4.97
IP(EA), eV:	-9.07(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,6S)-2-(4-methoxyphenyl)-6-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3CC(=C(C=C3C2)C(=O)OC)C4CC4

DOS

IR

Vibrations