Geometry & MOs

Info

ID:	77660
PubChem CID:	49658603
Reduced:	ClS2F3N3O3H13C20 (1)
Stoich.:	AB2C3D3E3F13G20 (1)
Weight, g/mol:	439.153206
ΔH_f, kcal/mol:	-132.59
Dipole, Da:	8.23
IP(EA), eV:	-9.0(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethoxyphenyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

Drug info:

PubChemData

Smile

CN(C1=CC(=CC=C1)Cl)S(=O)(=O)C2=C(SC=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F

DOS

IR

Vibrations