Geometry & MOs

Info

ID:	39312
PubChem CID:	8140215
Reduced:	BrN2O2C20H26 (1)
Stoich.:	AB2C2D20E26 (1)
Weight, g/mol:	402.025661
ΔH_f, kcal/mol:	-31.03
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003657
Charge, e:	0

Chem-info

IUPAC name:

2-(4-fluorophenyl)-5-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)CCCOC2=CC(=CC=C2)Br

DOS

IR

Vibrations