Geometry & MOs

Info

ID:

167437

PubChem CID:

74828789

Reduced:

P3N7O17C21H25 (1)

Stoich.:

A3B7C17D21E25 (1)

Weight, g/mol:

805.6769

ΔHf, kcal/mol:

-772.33

Dipole, Da:

4.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.944989

Charge, e:

 0

Chem-info

IUPAC name:

3-[amino-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]oxaziridine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3=C(C(=C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N

DOS

IR

Vibrations