Geometry & MOs

Info

ID:	71152
PubChem CID:	48414365
Reduced:	ClN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	222.173213
ΔH_f, kcal/mol:	-43.77
Dipole, Da:	2.02
IP(EA), eV:	-8.88(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-methylbutan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CN2C(=O)COC3=C2C=C(C=C3)Cl

DOS

IR

Vibrations