Geometry & MOs

Info

ID:	243333
PubChem CID:	99218530
Reduced:	BrN3O3C22H22 (1)
Stoich.:	AB3C3D22E22 (1)
Weight, g/mol:	475.177707
ΔH_f, kcal/mol:	-24.29
Dipole, Da:	2.88
IP(EA), eV:	-9.67(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-methylphenoxy)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]pentan-1-one

Drug info:

PubChemData

Smile

C1COCCC1(C2=CC(=CC=C2)Br)NC(=O)CCC3=NC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations