Geometry & MOs

Info

ID:	180782
PubChem CID:	76684904
Reduced:	N2O3F6C18H18 (1)
Stoich.:	A2B3C6D18E18 (1)
Weight, g/mol:	474.172562
ΔH_f, kcal/mol:	-404.22
Dipole, Da:	2.34
IP(EA), eV:	-9.31(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

Drug info:

PubChemData

Smile

C1CN(CCC12CC(=NO2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)CCC(F)(F)F

DOS

IR

Vibrations