Geometry & MOs

Info

ID:	82691
PubChem CID:	49856350
Reduced:	ClO8C19H19 (1)
Stoich.:	AB8C19D19 (1)
Weight, g/mol:	466.019817
ΔH_f, kcal/mol:	-312.1
Dipole, Da:	7.19
IP(EA), eV:	-9.69(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-[2,6-dichloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C(C=C(C=C2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)C(=O)O

DOS

IR

Vibrations