Geometry & MOs

Info

ID:	82689
PubChem CID:	49856348
Reduced:	BN3O4C31H42 (1)
Stoich.:	AB3C4D31E42 (1)
Weight, g/mol:	432.058789
ΔH_f, kcal/mol:	-219.82
Dipole, Da:	8.51
IP(EA), eV:	-9.44(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC=CC=C4C)NC(=O)C5=CN=CC=C5

DOS

IR

Vibrations