Geometry & MOs

Info

ID:	61619
PubChem CID:	26711049
Reduced:	SN2O3C25H26 (1)
Stoich.:	AB2C3D25E26 (1)
Weight, g/mol:	449.036768
ΔH_f, kcal/mol:	-56.46
Dipole, Da:	2.35
IP(EA), eV:	-9.1(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)[C@H](C2=CC=CS2)NC(=O)CN3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5

DOS

IR

Vibrations