Geometry & MOs

Info

ID:	46114
PubChem CID:	10522052
Reduced:	NSeC20H20 (1)
Stoich.:	ABC20D20 (1)
Weight, g/mol:	354.051324
ΔH_f, kcal/mol:	113.79
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068333
Charge, e:	0

Chem-info

IUPAC name:

2-(1-diethoxyphosphoryl-3-phenylprop-2-ynylidene)-1,3-dithiolane

Drug info:

PubChemData

Smile

CCC(=C=C)C(C1=CC=CC=C1)C(=NCC2=CC=CC=C2)[Se]

DOS

IR

Vibrations