Geometry & MOs

Info

ID:	213658
PubChem CID:	81064511
Reduced:	BrN2O4C14H17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	261.136493
ΔH_f, kcal/mol:	-162.0
Dipole, Da:	4.82
IP(EA), eV:	-10.02(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations