Geometry & MOs

Info

ID:	231099
PubChem CID:	87572637
Reduced:	PN4C26H56 (1)
Stoich.:	AB4C26D56 (1)
Weight, g/mol:	546.202502
ΔH_f, kcal/mol:	-37.64
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756191
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-6-[4-[(2,5-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl ethyl carbonate

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.C(#N)N.C(#N)N

DOS

IR

Vibrations