Geometry & MOs

Info

ID:	80520
PubChem CID:	49834912
Reduced:	N2F3O3H19C20 (1)
Stoich.:	A2B3C3D19E20 (1)
Weight, g/mol:	426.216809
ΔH_f, kcal/mol:	-180.41
Dipole, Da:	1.78
IP(EA), eV:	-8.39(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(1-cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=N/NC(=O)C2C(C2C(F)(F)F)C3=CC=CC=C3)OC

DOS

IR

Vibrations