Geometry & MOs

Info

ID:	399997
PubChem CID:	135044410
Reduced:	BrClNOC12H13 (1)
Stoich.:	ABCDE12F13 (1)
Weight, g/mol:	256.084792
ΔH_f, kcal/mol:	-27.09
Dipole, Da:	3.11
IP(EA), eV:	-8.86(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(azetidin-1-yl)-3-cyano-1-benzofuran-5-carboxylate

Drug info:

PubChemData

Smile

C/C(=C(/C(=O)C)\Br)/NCC1=CC=C(C=C1)Cl

DOS

IR

Vibrations