Geometry & MOs

Info

ID:

223018

PubChem CID:

85333963

Reduced:

ClINSO12H39C40 (1)

Stoich.:

ABCDE12F39G40 (1)

Weight, g/mol:

920.533118

ΔHf, kcal/mol:

-405.89

Dipole, Da:

2.2

IP(EA), eV:

 -9.03(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C1C2C(C(C(C(O2)OC3C(OC(C(C3O)O)SCC4=CC(=C(C=C4)Cl)NC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6I)O)O)OC(O1)C7=CC=CC=C7

DOS

IR

Vibrations