Geometry & MOs

Info

ID:

127949

PubChem CID:

51024368

Reduced:

N3O4C6H9 (7)

Stoich.:

A3B4C6D9 (7)

Weight, g/mol:

449.83282

ΔHf, kcal/mol:

-701.8

Dipole, Da:

7.5

IP(EA), eV:

 -9.93(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,5S,7S)-5-(4-bromophenyl)-1,2,3,4,7-pentachloro-7-methoxybicyclo[2.2.1]hept-2-ene

Drug info:

PubChemData

Smile

C([C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@@H](O2)[C@H]([C@@H]8O)O)CN=[N+]=[N-])CN=[N+]=[N-])CN=[N+]=[N-])CN=[N+]=[N-])CN=[N+]=[N-])CN=[N+]=[N-])O)O)N=[N+]=[N-]

DOS

IR

Vibrations