Geometry & MOs

Info

ID:	136535
PubChem CID:	52058022
Reduced:	O3N4C26H33 (1)
Stoich.:	A3B4C26D33 (1)
Weight, g/mol:	451.213201
ΔH_f, kcal/mol:	-17.53
Dipole, Da:	9.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909940
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N(CC1=CC=CC=C1)C(=O)C2CC[NH+](CC2)CC3=NC(=NO3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations