Geometry & MOs

Info

ID:	71228
PubChem CID:	48414481
Reduced:	SO2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	318.174356
ΔH_f, kcal/mol:	30.72
Dipole, Da:	7.38
IP(EA), eV:	-8.62(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CSC(=N2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations