Geometry & MOs

Info

ID:	372929
PubChem CID:	131307180
Reduced:	ON2F3H9C10 (1)
Stoich.:	AB2C3D9E10 (1)
Weight, g/mol:	237.009579
ΔH_f, kcal/mol:	-151.91
Dipole, Da:	4.56
IP(EA), eV:	-9.18(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-7-nitro-1-benzothiophene-6-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1N)CC#N)C(F)(F)F

DOS

IR

Vibrations