Geometry & MOs

Info

ID:	236365
PubChem CID:	92712539
Reduced:	BrN3O6H12C17 (1)
Stoich.:	AB3C6D12E17 (1)
Weight, g/mol:	432.99095
ΔH_f, kcal/mol:	-61.22
Dipole, Da:	6.36
IP(EA), eV:	-9.29(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-5-(4-bromophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1[C@H](OC(=N1)C2=CC=C(C=C2)Br)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

DOS

IR

Vibrations