Geometry & MOs

Info

ID:

505

PubChem CID:

2891

Reduced:

CoPN14O14C63H89 (1)

Stoich.:

ABC14D14E63F89 (1)

Weight, g/mol:

1355.575224

ΔHf, kcal/mol:

-564.48

Dipole, Da:

45.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.023309

Charge, e:

 0

Chem-info

IUPAC name:

cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl hydrogen phosphate;cyanide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]

DOS

IR

Vibrations