Geometry & MOs

Info

ID:	154072
PubChem CID:	56313459
Reduced:	F3N3O4C21H28 (1)
Stoich.:	A3B3C4D21E28 (1)
Weight, g/mol:	427.190734
ΔH_f, kcal/mol:	-292.19
Dipole, Da:	4.75
IP(EA), eV:	-9.13(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)N2CCN(CC2)CC(=O)NCC=C)OCC(F)(F)F

DOS

IR

Vibrations