Geometry & MOs

Info

ID:

408904

PubChem CID:

135081676

Reduced:

N2O4H7C12 (1)

Stoich.:

A2B4C7D12 (1)

Weight, g/mol:

292.080301

ΔHf, kcal/mol:

-53.55

Dipole, Da:

4.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760849

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-(1-carboxyethylsulfanyl)cyclohexyl]sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=O)OC2=C3C(=O)COC3=C(C=C12)[N+]#N

DOS

IR

Vibrations