Geometry & MOs

Info

ID:	82546
PubChem CID:	49856163
Reduced:	NaO8C19H19 (1)
Stoich.:	AB8C19D19 (1)
Weight, g/mol:	376.115818
ΔH_f, kcal/mol:	-238.35
Dipole, Da:	63.37
IP(EA), eV:	-6.59(-2.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CC=C(C=C2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)[O-].[Na+]

DOS

IR

Vibrations