Geometry & MOs

Info

ID:	404929
PubChem CID:	135071822
Reduced:	BrNO4C18H20 (1)
Stoich.:	ABC4D18E20 (1)
Weight, g/mol:	373.188923
ΔH_f, kcal/mol:	-121.14
Dipole, Da:	4.72
IP(EA), eV:	-8.33(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[benzyl(hept-3-ynoyl)amino]propanedioate

Drug info:

PubChemData

Smile

COC(=O)C(CCCN1C=CC(=C1)C2=CC=CC=C2)(C(=O)OC)Br

DOS

IR

Vibrations