Geometry & MOs

Info

ID:	153786
PubChem CID:	56313097
Reduced:	SF3N3O3C18H18 (1)
Stoich.:	AB3C3D3E18F18 (1)
Weight, g/mol:	464.165997
ΔH_f, kcal/mol:	-204.93
Dipole, Da:	6.91
IP(EA), eV:	-8.97(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluorophenyl)-4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)NCC2=CN3C=CSC3=N2)OCC(F)(F)F

DOS

IR

Vibrations