Geometry & MOs

Info

ID:

182956

PubChem CID:

76963289

Reduced:

N2S2O11C13H22 (1)

Stoich.:

A2B2C11D13E22 (1)

Weight, g/mol:

936.096892

ΔHf, kcal/mol:

-461.16

Dipole, Da:

5.82

IP(EA), eV:

 -9.52(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;(1R,2S,3R,4S,5S)-2,3,4,5,6-pentahydroxy-1-[4-(hydroxymethylsulfamoyl)anilino]hexane-1-sulfonate;(1S,2S,3R,4S,5S)-2,3,4,5,6-pentahydroxy-1-[4-(hydroxymethylsulfamoyl)anilino]hexane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N[C@H]([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)NCO

DOS

IR

Vibrations