Geometry & MOs

Info

ID:	373290
PubChem CID:	131312732
Reduced:	BrO2N3C10H10 (1)
Stoich.:	AB2C3D10E10 (1)
Weight, g/mol:	237.009579
ΔH_f, kcal/mol:	-24.06
Dipole, Da:	1.43
IP(EA), eV:	-9.56(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-4-nitro-1-benzothiophene-3-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=NC2=C1C=NN2C)Br

DOS

IR

Vibrations