Geometry & MOs

Info

ID:	280150
PubChem CID:	103847234
Reduced:	BrNO4C18H18 (1)
Stoich.:	ABC4D18E18 (1)
Weight, g/mol:	391.04192
ΔH_f, kcal/mol:	-136.75
Dipole, Da:	3.9
IP(EA), eV:	-9.52(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(2-bromo-4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2)Br

DOS

IR

Vibrations