Geometry & MOs

Info

ID:	183117
PubChem CID:	76980601
Reduced:	BrO2N3C13H14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	288.111007
ΔH_f, kcal/mol:	-29.47
Dipole, Da:	8.37
IP(EA), eV:	-8.78(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C[N+]1=CC=[N+](C(=O)C1=O)CCNC2=CC(=CC=C2)Br

DOS

IR

Vibrations