Geometry & MOs

Info

ID:

215339

PubChem CID:

85084566

Reduced:

NiO3N7H37C48 (1)

Stoich.:

AB3C7D37E48 (1)

Weight, g/mol:

819.41604

ΔHf, kcal/mol:

503.64

Dipole, Da:

18.63

IP(EA), eV:

 -7.53(-3.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[6-amino-1-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)CCCCOC1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=NC=C7)C8=CC=NC=C8)[N-]4)C9=CC=NC=C9.[Ni+2]

DOS

IR

Vibrations