Geometry & MOs

Info

ID:	153488
PubChem CID:	56312716
Reduced:	ClFN3O3H21C26 (1)
Stoich.:	ABC3D3E21F26 (1)
Weight, g/mol:	425.21147
ΔH_f, kcal/mol:	-47.5
Dipole, Da:	5.82
IP(EA), eV:	-9.29(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC1C2=NC3=C(O2)C=CC(=C3)Cl)C(=O)/C=C/C4=CC(=C(C=C4)OC5=CN=CC=C5)F

DOS

IR

Vibrations