Geometry & MOs

Info

ID:

181715

PubChem CID:

76782003

Reduced:

ZnN6O14C49H55 (1)

Stoich.:

AB6C14D49E55 (1)

Weight, g/mol:

952.385451

ΔHf, kcal/mol:

-395.35

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.232049

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[[5-[2-[bis(formyloxymethyl)amino]propanoylamino]-4-ethoxycarbonyl-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-[2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]propanoylamino]-4-phenylpyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=CC2=C(C(=C([O-])OCC)C(=N2)NC(=O)C(C)N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)C3=CC=CC=C3)N=C1NC(=O)C(C)N(COC=O)COC=O)C4=CC=CC=C4.[Zn]

DOS

IR

Vibrations