Geometry & MOs

Info

ID:	400020
PubChem CID:	135044591
Reduced:	BrN2S2C12H15 (1)
Stoich.:	AB2C2D12E15 (1)
Weight, g/mol:	242.13068
ΔH_f, kcal/mol:	35.69
Dipole, Da:	2.97
IP(EA), eV:	-8.69(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-5-oxo-3-phenylbicyclo[2.2.2]octane-2-carbaldehyde

Drug info:

PubChemData

Smile

CSCC[C@H]1CSC(=N1)NC2=CC=CC=C2Br

DOS

IR

Vibrations