Geometry & MOs

Info

ID:	372535
PubChem CID:	131299384
Reduced:	BrNSO2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	294.93026
ΔH_f, kcal/mol:	-4.97
Dipole, Da:	3.63
IP(EA), eV:	-9.49(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-(cyanomethyl)-1-benzothiophene-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C2C=C(SC2=C1CC#N)Br)C(=O)O

DOS

IR

Vibrations