Geometry & MOs

Info

ID:

167444

PubChem CID:

74829194

Reduced:

FeS2N4O4H33C34 (1)

Stoich.:

AB2C4D4E33F34 (1)

Weight, g/mol:

834.393175

ΔHf, kcal/mol:

133.05

Dipole, Da:

2.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.451760

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[3-[(3-heptanoyloxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] nonanoate

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1N2)C6C[SH+]6)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C(=C)[S-].[Fe+2]

DOS

IR

Vibrations