Geometry & MOs

Info

ID:	61203
PubChem CID:	26707045
Reduced:	BrN3O4H12C14 (1)
Stoich.:	AB3C4D12E14 (1)
Weight, g/mol:	446.077028
ΔH_f, kcal/mol:	-49.48
Dipole, Da:	7.14
IP(EA), eV:	-9.65(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1Br)NC(=O)C2=CC(=CNC2=O)[N+](=O)[O-]

DOS

IR

Vibrations