Geometry & MOs

Info

ID:

127740

PubChem CID:

51013235

Reduced:

SO37C51H80 (1)

Stoich.:

AB37C51D80 (1)

Weight, g/mol:

405.160994

ΔHf, kcal/mol:

-1641.09

Dipole, Da:

7.96

IP(EA), eV:

 -10.0(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)O[C@@H]2[C@@H]([C@@H]3[C@@H](O[C@H]2O[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]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@@H](O3)[C@H]([C@@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)C

DOS

IR

Vibrations