Geometry & MOs

Info

ID:	139910
PubChem CID:	52617010
Reduced:	F3O3N4C24H25 (1)
Stoich.:	A3B3C4D24E25 (1)
Weight, g/mol:	474.187875
ΔH_f, kcal/mol:	-179.67
Dipole, Da:	2.6
IP(EA), eV:	-8.96(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-hydroxyphenyl)-1-[4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=NO1)C2=CC(=CC=C2)C(F)(F)F)N3CCN(CC3)C(=O)CCC4=CC=CC=C4O

DOS

IR

Vibrations