Geometry & MOs

Info

ID:	143985
PubChem CID:	53292108
Reduced:	S2N4O4C24H27 (1)
Stoich.:	A2B4C4D24E27 (1)
Weight, g/mol:	452.00798
ΔH_f, kcal/mol:	-48.36
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763064
Charge, e:	1

Chem-info

IUPAC name:

N-(4-bromo-2-fluorophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)CSC3=[N+](NOC3=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations