Geometry & MOs

Info

ID:	123310
PubChem CID:	50841884
Reduced:	ClS2N4O4C21H23 (1)
Stoich.:	AB2C4D4E21F23 (1)
Weight, g/mol:	444.16314
ΔH_f, kcal/mol:	-95.39
Dipole, Da:	9.6
IP(EA), eV:	-8.27(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-(4-butylpiperazin-1-yl)sulfonylphenyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=CSC(=N1)C2=CC(=CN2CC(=O)N3CCCC3)S(=O)(=O)NC4=CC(=C(C=C4)OC)Cl

DOS

IR

Vibrations