Geometry & MOs

Info

ID:

161512

PubChem CID:

57391857

Reduced:

S2N3O4C26H35 (1)

Stoich.:

A2B3C4D26E35 (1)

Weight, g/mol:

693.077069

ΔHf, kcal/mol:

-125.36

Dipole, Da:

4.77

IP(EA), eV:

 -8.67(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid;manganese(2+)

Drug info:

PubChemData

Smile

COC(=O)C(CCSC)NC(=O)C1CC(CN1CC=CC(CS)N)OC2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations