Geometry & MOs

Info

ID:	374787
PubChem CID:	131344066
Reduced:	BrNOF2H8C10 (1)
Stoich.:	ABCD2E8F10 (1)
Weight, g/mol:	315.92273
ΔH_f, kcal/mol:	-91.88
Dipole, Da:	4.27
IP(EA), eV:	-9.74(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(C(=C(C(=C1Br)F)CCCC#N)O)F

DOS

IR

Vibrations