Geometry & MOs

Info

ID:	137384
PubChem CID:	52202275
Reduced:	N3O4C20H28 (1)
Stoich.:	A3B4C20D28 (1)
Weight, g/mol:	317.055564
ΔH_f, kcal/mol:	-62.39
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836351
Charge, e:	0

Chem-info

IUPAC name:

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)[C@H](C)[NH+]2CCC(=CC2)C3=C(C=C(C=C3OC)OC)OC

DOS

IR

Vibrations