Geometry & MOs

Info

ID:

49763

PubChem CID:

11533741

Reduced:

SF6H8O8C20 (1)

Stoich.:

AB6C8D8E20 (1)

Weight, g/mol:

522.285363

ΔHf, kcal/mol:

-556.42

Dipole, Da:

3.08

IP(EA), eV:

 -10.27(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]propyl]-3-propylurea

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1OC(F)(F)F)C=C(C(=O)O2)S(=O)(=O)C3=CC4=C(C=CC(=C4)OC(F)(F)F)OC3=O

DOS

IR

Vibrations