Geometry & MOs

Info

ID:	373419
PubChem CID:	131314979
Reduced:	BrNSO2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	214.020084
ΔH_f, kcal/mol:	-12.04
Dipole, Da:	2.77
IP(EA), eV:	-9.43(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(cyanomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile

Drug info:

PubChemData

Smile

C1=CSC2=C1C(=CC(=C2C#N)Br)CC(=O)O

DOS

IR

Vibrations