Geometry & MOs

Info

ID:	79079
PubChem CID:	49746721
Reduced:	SN5O5C17H17 (1)
Stoich.:	AB5C5D17E17 (1)
Weight, g/mol:	401.07939
ΔH_f, kcal/mol:	-30.02
Dipole, Da:	5.13
IP(EA), eV:	-9.08(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N2CC(C2)C3=NC(=NO3)C4=NC=CN=C4)OC

DOS

IR

Vibrations