Geometry & MOs

Info

ID:	425904
PubChem CID:	135130029
Reduced:	BrISO3C20H28 (1)
Stoich.:	ABCD3E20F28 (1)
Weight, g/mol:	650.215197
ΔH_f, kcal/mol:	-91.04
Dipole, Da:	1.61
IP(EA), eV:	-9.42(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

Drug info:

PubChemData

Smile

CCCCC#CCCCCCCCOC(=O)OCCC1=C(SC(=C1)I)Br

DOS

IR

Vibrations