Geometry & MOs

Info

ID:

15527

PubChem CID:

443253

Reduced:

CoN4O16C43H48 (1)

Stoich.:

AB4C16D43E48 (1)

Weight, g/mol:

935.239725

ΔHf, kcal/mol:

-651.29

Dipole, Da:

13.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.339380

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)-8,13,15-trimethyl-2,3,7,12-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)C(C4CC(=O)O)CCC(=O)O)[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co+3]

DOS

IR

Vibrations