Geometry & MOs

Info

ID:	153788
PubChem CID:	56313099
Reduced:	OF2N2H9C11 (2)
Stoich.:	AB2C2D9E11 (2)
Weight, g/mol:	448.202302
ΔH_f, kcal/mol:	-176.13
Dipole, Da:	2.55
IP(EA), eV:	-9.32(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=C(C=C(C=C2)/C=C/C(=O)NCCNC3=C(C=CC=N3)C(F)(F)F)F

DOS

IR

Vibrations