Geometry & MOs

Info

ID:	178518
PubChem CID:	76341390
Reduced:	FSO3N4H19C20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	427.166269
ΔH_f, kcal/mol:	-85.01
Dipole, Da:	3.56
IP(EA), eV:	-9.15(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-2-methoxyphenyl)-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1C(=O)C2C=CC(=CC2=NC1=S)C(=O)NCCNC(=O)CC3=CC=C(C=C3)F

DOS

IR

Vibrations