Geometry & MOs

Info

ID:	213642
PubChem CID:	81064471
Reduced:	BrN2O5C12H13 (1)
Stoich.:	AB2C5D12E13 (1)
Weight, g/mol:	280.105922
ΔH_f, kcal/mol:	-120.24
Dipole, Da:	3.91
IP(EA), eV:	-10.38(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

DOS

IR

Vibrations