Geometry & MOs

Info

ID:	142723
PubChem CID:	53082170
Reduced:	BrFO2N3H13C23 (1)
Stoich.:	ABC2D3E13F23 (1)
Weight, g/mol:	451.094389
ΔH_f, kcal/mol:	26.29
Dipole, Da:	2.2
IP(EA), eV:	-9.05(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-fluorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN(C2=O)C3=CC=C(C=C3)F)C4=NC(=NO4)C5=CC=CC=C5Br

DOS

IR

Vibrations