Geometry & MOs

Info

ID:	35377
PubChem CID:	7979784
Reduced:	ClN2O5H15C16 (1)
Stoich.:	AB2C5D15E16 (1)
Weight, g/mol:	400.182064
ΔH_f, kcal/mol:	-86.08
Dipole, Da:	3.04
IP(EA), eV:	-8.92(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CNC(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations