Geometry & MOs

Info

ID:	136900
PubChem CID:	52120221
Reduced:	ClFO2N5C25H28 (1)
Stoich.:	ABC2D5E25F28 (1)
Weight, g/mol:	483.183731
ΔH_f, kcal/mol:	-24.08
Dipole, Da:	10.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023644
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)N2CCN(CC2)C3=CC=CC=C3Cl)CC4=NN=C(O4)C5=CC=C(C=C5)F

DOS

IR

Vibrations