Geometry & MOs

Info

ID:	373795
PubChem CID:	131320132
Reduced:	BrClN2O2F3H3C7 (1)
Stoich.:	ABC2D2E3F3G7 (1)
Weight, g/mol:	315.92273
ΔH_f, kcal/mol:	-201.42
Dipole, Da:	2.7
IP(EA), eV:	-10.1(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(C(=NC(=C1Br)Cl)C(=O)N)OC(F)(F)F

DOS

IR

Vibrations