Geometry & MOs

Info

ID:	133973
PubChem CID:	51621129
Reduced:	O3N4C27H35 (1)
Stoich.:	A3B4C27D35 (1)
Weight, g/mol:	328.94991
ΔH_f, kcal/mol:	-82.09
Dipole, Da:	4.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.153391
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromo-2-fluorophenoxy)-4-fluoro-2-nitrobenzene

Drug info:

PubChemData

Smile

C1CCC(C1)NC(=O)C2=CC=CC=C2NC(=O)CN3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

DOS

IR

Vibrations