Geometry & MOs

Info

ID:	3185
PubChem CID:	9290
Reduced:	CaC12O14H22 (1)
Stoich.:	AB12C14D22 (1)
Weight, g/mol:	430.063546
ΔH_f, kcal/mol:	-724.39
Dipole, Da:	3.35
IP(EA), eV:	-10.09(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Drug info:

PubChemData

Smile

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]

DOS

IR

Vibrations