Geometry & MOs

Info

ID:

405509

PubChem CID:

135074231

Reduced:

N3O7H18C19 (1)

Stoich.:

A3B7C18D19 (1)

Weight, g/mol:

442.162768

ΔHf, kcal/mol:

-77.67

Dipole, Da:

5.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.844857

Charge, e:

 0

Chem-info

IUPAC name:

[4-acetyloxy-1,4-bis(3,5-dimethoxyphenyl)but-2-ynyl] acetate

Drug info:

PubChemData

Smile

CCO/C(=C(\C1=CC(=C(C=C1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC)OC)/[N+]#N)/O

DOS

IR

Vibrations