Geometry & MOs

Info

ID:	401059
PubChem CID:	135049944
Reduced:	BrN3O9H18C21 (1)
Stoich.:	AB3C9D18E21 (1)
Weight, g/mol:	541.01208
ΔH_f, kcal/mol:	-158.4
Dipole, Da:	6.83
IP(EA), eV:	-10.31(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate

Drug info:

PubChemData

Smile

CC(=O)CCC(C(=O)OCC(=O)C1=CC=C(C=C1)Br)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations