Geometry & MOs

Info

ID:	80608
PubChem CID:	49835483
Reduced:	SN3F4O4H21C23 (1)
Stoich.:	AB3C4D4E21F23 (1)
Weight, g/mol:	407.232125
ΔH_f, kcal/mol:	-262.93
Dipole, Da:	7.68
IP(EA), eV:	-10.38(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-(cyclohexylmethyl)-5-(methoxymethyl)pyrazol-4-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CO[C@@H]1C[C@@H](C[C@H]1C(=O)NC2(CC2)C#N)S(=O)(=O)C3=C(C=C(C=C3)C4=CC(=CN=C4)F)C(F)(F)F

DOS

IR

Vibrations