Geometry & MOs

Info

ID:

398806

PubChem CID:

135035491

Reduced:

N2O5C19H20 (1)

Stoich.:

A2B5C19D20 (1)

Weight, g/mol:

540.226037

ΔHf, kcal/mol:

-51.93

Dipole, Da:

9.42

IP(EA), eV:

 -9.88(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3aS,4R,6aS,9aR,10aS,10bR)-4-ethyl-10-methyl-1,3,7,9-tetraoxo-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate

Drug info:

PubChemData

Smile

CN(C(=O)[C@@H]([C@H](C[N+](=O)[O-])C1=CC=CC=C1)C(=O)C2=CC=CC=C2)OC

DOS

IR

Vibrations