Geometry & MOs

Info

ID:	374541
PubChem CID:	131331276
Reduced:	BrN2O2C11H13 (1)
Stoich.:	AB2C2D11E13 (1)
Weight, g/mol:	283.95066
ΔH_f, kcal/mol:	-62.21
Dipole, Da:	2.18
IP(EA), eV:	-9.6(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(3-bromo-1-benzothiophen-4-yl)acetate

Drug info:

PubChemData

Smile

CC1=C(C(=C2CNCCC2=N1)C(=O)OC)Br

DOS

IR

Vibrations