Geometry & MOs

Info

ID:	156649
PubChem CID:	56371534
Reduced:	BrNSO5H16C17 (1)
Stoich.:	ABCD5E16F17 (1)
Weight, g/mol:	438.92961
ΔH_f, kcal/mol:	-139.83
Dipole, Da:	7.86
IP(EA), eV:	-8.5(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)CN2C(=O)C3=CC=CC=C3CS2(=O)=O)Br)OC

DOS

IR

Vibrations