Geometry & MOs

Info

ID:	153403
PubChem CID:	56312594
Reduced:	F3N3O3C22H28 (1)
Stoich.:	A3B3C3D22E28 (1)
Weight, g/mol:	461.222703
ΔH_f, kcal/mol:	-250.8
Dipole, Da:	4.85
IP(EA), eV:	-8.54(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCN(CC)C1=NC=C(C=C1)CNC(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC

DOS

IR

Vibrations