Geometry & MOs

Info

ID:	64281
PubChem CID:	29198844
Reduced:	ClSN3O3C21H24 (1)
Stoich.:	ABC3D3E21F24 (1)
Weight, g/mol:	359.184506
ΔH_f, kcal/mol:	-66.71
Dipole, Da:	7.4
IP(EA), eV:	-8.68(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4S)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]cyclopentan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CCOCC4)Cl

DOS

IR

Vibrations