Geometry & MOs

Info

ID:	230757
PubChem CID:	87571921
Reduced:	ClON2F6H17C18 (1)
Stoich.:	ABC2D6E17F18 (1)
Weight, g/mol:	395.176644
ΔH_f, kcal/mol:	-318.52
Dipole, Da:	3.53
IP(EA), eV:	-9.33(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dimethyl-5-[4-[(E)-1-(4-methylsulfanylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CNC1(CC1)COC2=CN=CC(=C2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.Cl

DOS

IR

Vibrations