Geometry & MOs

Info

ID:	71240
PubChem CID:	48414506
Reduced:	ON4C21H24 (1)
Stoich.:	AB4C21D24 (1)
Weight, g/mol:	318.149891
ΔH_f, kcal/mol:	85.12
Dipole, Da:	5.31
IP(EA), eV:	-8.61(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(3-chloro-4-methylphenyl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=NN(C3=C2CCC3)C4=CC=CC=C4

DOS

IR

Vibrations