Geometry & MOs

Info

ID:	389316
PubChem CID:	134992213
Reduced:	FeSF3O3N4H20C25 (1)
Stoich.:	ABC3D3E4F20G25 (1)
Weight, g/mol:	240.118171
ΔH_f, kcal/mol:	-55.86
Dipole, Da:	4.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.244744
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CC1=C2C=CC(=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC1=N5)C)C)C=C3)C)[N-]2.C(F)(F)(F)S(=O)(=O)[O-].[Fe+3]

DOS

IR

Vibrations