Geometry & MOs

Info

ID:	71358
PubChem CID:	48414680
Reduced:	ClOSN3C19H20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	246.173213
ΔH_f, kcal/mol:	63.68
Dipole, Da:	3.64
IP(EA), eV:	-8.92(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-cyclopent-2-en-1-ylethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CSC(=N2)C3=CC=CC=C3Cl

DOS

IR

Vibrations