Geometry & MOs

Info

ID:	35373
PubChem CID:	7979779
Reduced:	ClN2O6H15C17 (1)
Stoich.:	AB2C6D15E17 (1)
Weight, g/mol:	386.166414
ΔH_f, kcal/mol:	-134.67
Dipole, Da:	6.7
IP(EA), eV:	-9.1(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)COC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations