Geometry & MOs

Info

ID:	224388
PubChem CID:	85342362
Reduced:	SN2O3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	400.0633
ΔH_f, kcal/mol:	-115.65
Dipole, Da:	4.06
IP(EA), eV:	-9.06(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexyl] acetate

Drug info:

PubChemData

Smile

CCC1C(NC(NC1=O)SCCCC(=O)OCC)C2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations