Geometry & MOs

Info

ID:	71266
PubChem CID:	48414541
Reduced:	ClN2O3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	313.179027
ΔH_f, kcal/mol:	-52.15
Dipole, Da:	3.21
IP(EA), eV:	-8.83(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CC3=C(C(=C2)Cl)OCCO3

DOS

IR

Vibrations