Geometry & MOs

Info

ID:	177634
PubChem CID:	76206508
Reduced:	BrNO3C13H16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	235.120843
ΔH_f, kcal/mol:	-93.79
Dipole, Da:	1.13
IP(EA), eV:	-9.75(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[benzyl(2-hydroxyethyl)amino]but-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C=CC(=O)NCCOCCO

DOS

IR

Vibrations