Geometry & MOs

Info

ID:

133970

PubChem CID:

51621126

Reduced:

O2N4C21H31 (1)

Stoich.:

A2B4C21D31 (1)

Weight, g/mol:

358.94547

ΔHf, kcal/mol:

-29.5

Dipole, Da:

4.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754873

Charge, e:

 0

Chem-info

IUPAC name:

4-fluoro-1-(3-iodophenoxy)-2-nitrobenzene

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)CN2CC[NH+](CC2)CC(=O)NC3(CCCC3)C#N

DOS

IR

Vibrations