Geometry & MOs

Info

ID:	83658
PubChem CID:	49859707
Reduced:	ClC5O5H8 (1)
Stoich.:	AB5C5D8 (1)
Weight, g/mol:	397.15928
ΔH_f, kcal/mol:	-220.16
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752972
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-9-methylsulfanylnonanimidothioate

Drug info:

PubChemData

Smile

C([C@H]([C@H]([C@H](C(=O)[O-])O)O)O)Cl

DOS

IR

Vibrations