Geometry & MOs

Info

ID:

181718

PubChem CID:

76782038

Reduced:

SZnN7O12C46H50 (1)

Stoich.:

ABC7D12E46F50 (1)

Weight, g/mol:

742.230865

ΔHf, kcal/mol:

-314.43

Dipole, Da:

3.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.199383

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[[5-[2-(1,2-diformyloxyethylsulfanyl)propanoylamino]-4-ethoxycarbonyl-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2-methylprop-2-enoylamino)-4-phenylpyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C(=NC2=CC3=C(C(=C(NC)[O-])C(=N3)NC(=O)C(C)NC(COC(=O)C=C)COC(=O)C=C)C4=CC=CC=C4C)NC(=O)C(C)SC(COC=O)C(=O)O)C(=O)NC.[Zn]

DOS

IR

Vibrations