Geometry & MOs

Info

ID:	71701
PubChem CID:	48415234
Reduced:	BrN2O2C17H17 (1)
Stoich.:	AB2C2D17E17 (1)
Weight, g/mol:	370.180504
ΔH_f, kcal/mol:	44.05
Dipole, Da:	5.21
IP(EA), eV:	-9.36(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(O2)C(=CC=C3)Br

DOS

IR

Vibrations