Geometry & MOs

Info

ID:	154921
PubChem CID:	56314471
Reduced:	N2F3O3C22H23 (1)
Stoich.:	A2B3C3D22E23 (1)
Weight, g/mol:	442.180504
ΔH_f, kcal/mol:	-231.6
Dipole, Da:	4.04
IP(EA), eV:	-8.61(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)NCCC2=CNC3=CC=CC=C32)OCC(F)(F)F

DOS

IR

Vibrations