Geometry & MOs

Info

ID:	244265
PubChem CID:	99319623
Reduced:	ClN3O5H18C21 (1)
Stoich.:	AB3C5D18E21 (1)
Weight, g/mol:	459.11575
ΔH_f, kcal/mol:	-61.03
Dipole, Da:	4.61
IP(EA), eV:	-9.76(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[(2S)-3-methyl-1-oxo-1-[2-[(2-phenylacetyl)amino]ethylamino]butan-2-yl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(=O)NCCNC(=O)C2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations