Geometry & MOs

Info

ID:

127983

PubChem CID:

51025531

Reduced:

O3C4H5 (12)

Stoich.:

A3B4C5 (12)

Weight, g/mol:

248.128668

ΔHf, kcal/mol:

-1406.48

Dipole, Da:

15.56

IP(EA), eV:

 -9.62(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1[C@H]2[C@H]3[C@@H](O1)[C@H]([C@@H](O2)O[C@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@@H]7CO[C@H]6[C@@H]([C@@H](O7)O[C@H]8[C@@H]9CO[C@H]8[C@@H]([C@@H](O9)O[C@H]1[C@@H]2CO[C@H]1[C@@H]([C@@H](O2)O[C@H]1[C@@H]2CO[C@H]1[C@@H]([C@@H](O2)O3)OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O

DOS

IR

Vibrations