Geometry & MOs

Info

ID:	61013
PubChem CID:	26704291
Reduced:	ClSN3O6H16C21 (1)
Stoich.:	ABC3D6E16F21 (1)
Weight, g/mol:	450.101621
ΔH_f, kcal/mol:	-109.79
Dipole, Da:	3.81
IP(EA), eV:	-9.16(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](OC2=C1C=C(C=C2)Cl)C(=O)NCCN3C(=O)/C(=C/C4=CC=C(C=C4)[N+](=O)[O-])/SC3=O

DOS

IR

Vibrations