Geometry & MOs

Info

ID:	139909
PubChem CID:	52617009
Reduced:	O2F3N4C24H25 (1)
Stoich.:	A2B3C4D24E25 (1)
Weight, g/mol:	474.187875
ΔH_f, kcal/mol:	-143.98
Dipole, Da:	7.22
IP(EA), eV:	-9.36(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)[C@H](C)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C

DOS

IR

Vibrations