Geometry & MOs

Info

ID:	35457
PubChem CID:	7979902
Reduced:	ClN2O5C17H17 (1)
Stoich.:	AB2C5D17E17 (1)
Weight, g/mol:	418.111791
ΔH_f, kcal/mol:	-92.83
Dipole, Da:	4.09
IP(EA), eV:	-8.95(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2-chlorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC1=CC=C(C=C1)OC)OC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations