Geometry & MOs

Info

ID:	153868
PubChem CID:	56313200
Reduced:	ClSN3O4C18H22 (1)
Stoich.:	ABC3D4E18F22 (1)
Weight, g/mol:	418.180504
ΔH_f, kcal/mol:	-98.75
Dipole, Da:	7.25
IP(EA), eV:	-9.39(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C(C)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3Cl

DOS

IR

Vibrations