Geometry & MOs

Info

ID:

15525

PubChem CID:

443251

Reduced:

CoN4O16C42H46 (1)

Stoich.:

AB4C16D42E46 (1)

Weight, g/mol:

921.224075

ΔHf, kcal/mol:

-620.03

Dipole, Da:

43.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.982562

Charge, e:

 1

Chem-info

IUPAC name:

cobalt(3+);3-[(7S,8S,12S,13S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-2,3,7,12-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co+3]

DOS

IR

Vibrations