Geometry & MOs

Info

ID:	127585
PubChem CID:	51007372
Reduced:	N2O3C21H22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	349.134779
ΔH_f, kcal/mol:	-61.97
Dipole, Da:	2.89
IP(EA), eV:	-9.51(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R)-2-(2-methyl-1,3-dioxolan-2-yl)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

Drug info:

PubChemData

Smile

CC(=O)C1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4

DOS

IR

Vibrations