Geometry & MOs

Info

ID:

396608

PubChem CID:

135028840

Reduced:

SN2O7C25H31 (1)

Stoich.:

AB2C7D25E31 (1)

Weight, g/mol:

504.193023

ΔHf, kcal/mol:

-146.83

Dipole, Da:

7.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.812820

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,4E,5R,6R,7S)-4-ethylidene-2-(4-nitrophenyl)sulfonyl-8-oxo-7-prop-2-enyl-2-azabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

C/C=C\1/CN([C@H]2C[C@@H]1[C@H]([C@@H](C2=O)CC=[CH+])COC(=O)C(C)(C)C)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations