Geometry & MOs

Info

ID:	328882
PubChem CID:	126728661
Reduced:	BrN2O2C5H9 (1)
Stoich.:	AB2C2D5E9 (1)
Weight, g/mol:	497.140927
ΔH_f, kcal/mol:	-77.1
Dipole, Da:	1.98
IP(EA), eV:	-10.35(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(4-ethoxycarbonylpyridin-2-yl)-6-[4-[2-(5-methylthiophen-2-yl)ethynyl]pyridin-2-yl]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

COC(CC(=N)Br)NC=O

DOS

IR

Vibrations