Geometry & MOs

Info

ID:	35455
PubChem CID:	7979898
Reduced:	ClN2O4H15C18 (1)
Stoich.:	AB2C4D15E18 (1)
Weight, g/mol:	348.150764
ΔH_f, kcal/mol:	-34.14
Dipole, Da:	2.11
IP(EA), eV:	-8.88(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]hexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)C(=CN2)C(=O)COC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations