Geometry & MOs

Info

ID:

230705

PubChem CID:

87571698

Reduced:

F2N2O8C49H52 (1)

Stoich.:

A2B2C8D49E52 (1)

Weight, g/mol:

474.181372

ΔHf, kcal/mol:

-285.29

Dipole, Da:

4.17

IP(EA), eV:

 -8.66(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=C(C=C(C=C7F)OC)F

DOS

IR

Vibrations