Geometry & MOs

Info

ID:	371784
PubChem CID:	131271639
Reduced:	BrN2C9H9 (1)
Stoich.:	AB2C9D9 (1)
Weight, g/mol:	345.91606
ΔH_f, kcal/mol:	39.93
Dipole, Da:	4.38
IP(EA), eV:	-8.78(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-hydroxy-7-iodo-1-benzothiophen-2-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N)Br)CC#N

DOS

IR

Vibrations