Geometry & MOs

Info

ID:	154629
PubChem CID:	56314108
Reduced:	FSO2N4C23H23 (1)
Stoich.:	ABC2D4E23F23 (1)
Weight, g/mol:	462.217952
ΔH_f, kcal/mol:	-14.14
Dipole, Da:	6.09
IP(EA), eV:	-8.8(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CN2CCN(CC2)C(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations