Geometry & MOs

Info

ID:	49627
PubChem CID:	11533404
Reduced:	OPC28H30 (1)
Stoich.:	ABC28D30 (1)
Weight, g/mol:	500.152969
ΔH_f, kcal/mol:	64.84
Dipole, Da:	8.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.941454
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluoro-3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide

Drug info:

PubChemData

Smile

CCCCC#CC1CCC(O1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations