Geometry & MOs

Info

ID:	35379
PubChem CID:	7979786
Reduced:	ClN2O6C15H17 (1)
Stoich.:	AB2C6D15E17 (1)
Weight, g/mol:	400.182064
ΔH_f, kcal/mol:	-165.2
Dipole, Da:	3.61
IP(EA), eV:	-9.65(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1CCN(CC1)C(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations