Geometry & MOs

Info

ID:	136898
PubChem CID:	52120219
Reduced:	F2O2N5C25H28 (1)
Stoich.:	A2B2C5D25E28 (1)
Weight, g/mol:	467.213281
ΔH_f, kcal/mol:	-63.14
Dipole, Da:	8.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.026834
Charge, e:	0

Chem-info

IUPAC name:

[1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)N2CCN(CC2)C3=CC=C(C=C3)F)CC4=NN=C(O4)C5=CC=C(C=C5)F

DOS

IR

Vibrations