Geometry & MOs

Info

ID:

189852

PubChem CID:

77914559

Reduced:

N2Cl3F3O6H10C22 (1)

Stoich.:

A2B3C3D6E10F22 (1)

Weight, g/mol:

441.207072

ΔHf, kcal/mol:

-157.66

Dipole, Da:

3.32

IP(EA), eV:

 -10.09(-2.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-ethyl-7a-hydroxy-3,6-dimethyl-4-[2-[5-(3-methylphenyl)pyridin-2-yl]ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)C=CC2=C(C(=CC(=C2)Cl)Cl)OC3=C(C=C(C=C3[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

DOS

IR

Vibrations