Geometry & MOs

Info

ID:

127510

PubChem CID:

51004449

Reduced:

N3O7C35H39 (1)

Stoich.:

A3B7C35D39 (1)

Weight, g/mol:

688.957893

ΔHf, kcal/mol:

-159.81

Dipole, Da:

7.43

IP(EA), eV:

 -9.21(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4R)-1,7,8-trichloro-4-(4-chloroanilino)-2-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)iminomethyl]phenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dione

Drug info:

PubChemData

Smile

CC(=O)O[C@@]1(C[C@H]2[C@@H](O[C@@H]3[C@]2([C@H]([C@H]1OC3=O)OCC4=CC=CC=C4)NC(=NCC5=CC=CC=C5)NCC6=CC=CC=C6)OC)C

DOS

IR

Vibrations