Geometry & MOs

Info

ID:	374402
PubChem CID:	131328445
Reduced:	NF3O3H8C9 (1)
Stoich.:	AB3C3D8E9 (1)
Weight, g/mol:	237.009579
ΔH_f, kcal/mol:	-196.24
Dipole, Da:	6.81
IP(EA), eV:	-10.74(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-7-nitro-1-benzothiophene-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C(F)(F)F)[N+](=O)[O-])CO

DOS

IR

Vibrations