Geometry & MOs

Info

ID:	35381
PubChem CID:	7979788
Reduced:	ClN2O4C13H17 (1)
Stoich.:	AB2C4D13E17 (1)
Weight, g/mol:	400.145678
ΔH_f, kcal/mol:	-95.35
Dipole, Da:	2.9
IP(EA), eV:	-9.87(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione

Drug info:

PubChemData

Smile

C[C@H](C(C)C)NC(=O)COC1=C(C=C(C=C1)Cl)[N+](=O)[O-]

DOS

IR

Vibrations