Geometry & MOs

Info

ID:	322647
PubChem CID:	126670720
Reduced:	FN6C28H31 (1)
Stoich.:	AB6C28D31 (1)
Weight, g/mol:	146.094294
ΔH_f, kcal/mol:	130.08
Dipole, Da:	2.31
IP(EA), eV:	-8.69(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one

Drug info:

PubChemData

Smile

C1C[C@H](NC1)C2=NC=C(N2)C#CC#C/C(=C(/C=C\CCC3=CC=CC=C3)\F)/N=C([C@@H]4CCCN4)N

DOS

IR

Vibrations