Geometry & MOs

Info

ID:	154062
PubChem CID:	56313447
Reduced:	BrOF3N3C16H17 (1)
Stoich.:	ABC3D3E16F17 (1)
Weight, g/mol:	426.206719
ΔH_f, kcal/mol:	-157.28
Dipole, Da:	4.59
IP(EA), eV:	-9.38(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

CC(C)N1C(=C(C=N1)C(=O)N(C)CC2=CC=CC=C2Br)C(F)(F)F

DOS

IR

Vibrations