Geometry & MOs

Info

ID:	127441
PubChem CID:	51002434
Reduced:	ClFO2N3H13C21 (1)
Stoich.:	ABC2D3E13F21 (1)
Weight, g/mol:	489.172228
ΔH_f, kcal/mol:	-22.19
Dipole, Da:	4.18
IP(EA), eV:	-9.08(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-3-phenyl-2-pyridin-3-ylinden-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=CC=C(C=C2)N3C(=CC4=C3C(=O)C(=C(N4)O)C#N)Cl)F

DOS

IR

Vibrations