Geometry & MOs

Info

ID:

125618

PubChem CID:

50930215

Reduced:

FeS2N4O4C34H35 (1)

Stoich.:

AB2C4D4E34F35 (1)

Weight, g/mol:

643.189887

ΔHf, kcal/mol:

-94.61

Dipole, Da:

11.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.800292

Charge, e:

 1

Chem-info

IUPAC name:

zinc;3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-22-oxido-23H-porphyrin-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)[C@@H]6C[SH+]6)C(=C4[C@H](C)S)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]

DOS

IR

Vibrations