Geometry & MOs

Info

ID:	153767
PubChem CID:	56313078
Reduced:	S2N3O4C21H25 (1)
Stoich.:	A2B3C4D21E25 (1)
Weight, g/mol:	499.151904
ΔH_f, kcal/mol:	-108.22
Dipole, Da:	4.78
IP(EA), eV:	-8.52(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)NC3CCN(CC3)C(=O)C4CC4

DOS

IR

Vibrations