Geometry & MOs

Info

ID:	175321
PubChem CID:	75882785
Reduced:	BrO4H14C18 (1)
Stoich.:	AB4C14D18 (1)
Weight, g/mol:	374.01537
ΔH_f, kcal/mol:	-21.75
Dipole, Da:	7.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.172050
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)Br)OCCC(=O)[O-]

DOS

IR

Vibrations