Geometry & MOs

Info

ID:

219209

PubChem CID:

85091650

Reduced:

ClSN3O3C41H49 (1)

Stoich.:

ABC3D3E41F49 (1)

Weight, g/mol:

788.457845

ΔHf, kcal/mol:

-68.32

Dipole, Da:

4.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.247362

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-2-[2-[2-[[6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2N(C1=CC=C3CCCC(=C3Cl)C=CC4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)CCCN)CCCCS(=O)(=O)O)C

DOS

IR

Vibrations