Geometry & MOs

Info

ID:	41345
PubChem CID:	8145696
Reduced:	FOS2N5C18H21 (1)
Stoich.:	ABC2D5E18F21 (1)
Weight, g/mol:	321.9953
ΔH_f, kcal/mol:	42.72
Dipole, Da:	7.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812325
Charge, e:	0

Chem-info

IUPAC name:

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-but-2-enoate

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CC2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations