Geometry & MOs

Info

ID:	182829
PubChem CID:	76942429
Reduced:	BrON3C16H20 (1)
Stoich.:	ABC3D16E20 (1)
Weight, g/mol:	249.100108
ΔH_f, kcal/mol:	7.46
Dipole, Da:	4.4
IP(EA), eV:	-9.78(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-4-(3-phenoxypropylamino)but-2-enoic acid

Drug info:

PubChemData

Smile

C1CC2CC1CC2CC(C3=CC4=NC(=O)NC4=CC3Br)N

DOS

IR

Vibrations