Geometry & MOs

Info

ID:	141169
PubChem CID:	52829749
Reduced:	BrClN2O3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	453.05806
ΔH_f, kcal/mol:	-96.7
Dipole, Da:	4.91
IP(EA), eV:	-9.09(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](CN(CC1=CC=CC=C1)CC(=O)NC2=C(C=C(C=C2)Br)Cl)C(=O)OC

DOS

IR

Vibrations