Geometry & MOs

Info

ID:	82692
PubChem CID:	49856351
Reduced:	NaCl2O8H17C19 (1)
Stoich.:	AB2C8D17E19 (1)
Weight, g/mol:	444.037873
ΔH_f, kcal/mol:	-353.48
Dipole, Da:	2.87
IP(EA), eV:	-8.88(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2,6-dichloro-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=C(C=C(C=C2Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)C(=O)[O-].[Na+]

DOS

IR

Vibrations