Geometry & MOs

Info

ID:	136577
PubChem CID:	52067302
Reduced:	O2N5C21H26 (1)
Stoich.:	A2B5C21D26 (1)
Weight, g/mol:	455.156909
ΔH_f, kcal/mol:	29.56
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981021
Charge, e:	0

Chem-info

IUPAC name:

3-cyano-N-[1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NOC(=N2)C[NH+]3CCC(CC3)NC(=O)C4=CC=CN4C

DOS

IR

Vibrations