Geometry & MOs

Info

ID:

399742

PubChem CID:

135042181

Reduced:

ClNSO3H12C14 (1)

Stoich.:

ABCD3E12F14 (1)

Weight, g/mol:

545.177826

ΔHf, kcal/mol:

-66.51

Dipole, Da:

7.27

IP(EA), eV:

 -8.72(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R,5R)-5-acetamido-4-hydroxy-2-[3-[[(3R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N/C=C/2\C=CC=C(C2=O)Cl

DOS

IR

Vibrations