Geometry & MOs

Info

ID:	154417
PubChem CID:	56313849
Reduced:	Cl2N3O3C19H21 (1)
Stoich.:	A2B3C3D19E21 (1)
Weight, g/mol:	418.180504
ΔH_f, kcal/mol:	-76.32
Dipole, Da:	3.39
IP(EA), eV:	-9.45(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C(C)C(=O)N2CCN(CC2)C(=O)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations