Geometry & MOs

Info

ID:	230761
PubChem CID:	87571944
Reduced:	NSi2C21H36 (1)
Stoich.:	AB2C21D36 (1)
Weight, g/mol:	440.195879
ΔH_f, kcal/mol:	38.66
Dipole, Da:	2.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808733
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[Si](C1=CC=CC=C1NC(C)/C(=C(\C)/[Si])/C)(C(C)C)C(C)C

DOS

IR

Vibrations