Geometry & MOs

Info

ID:	375073
PubChem CID:	131465436
Reduced:	BrNOSH8C11 (1)
Stoich.:	ABCDE8F11 (1)
Weight, g/mol:	255.976106
ΔH_f, kcal/mol:	22.56
Dipole, Da:	4.6
IP(EA), eV:	-9.09(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-chloro-3-fluoro-1-benzothiophen-6-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CSC2=C1C(=C(C(=C2)CO)Br)CC#N

DOS

IR

Vibrations