Geometry & MOs

Info

ID:

214906

PubChem CID:

85083825

Reduced:

Br2O3N4C28H37 (1)

Stoich.:

A2B3C4D28E37 (1)

Weight, g/mol:

637.270755

ΔHf, kcal/mol:

-8.76

Dipole, Da:

8.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.213659

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-4-[[1-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br.[Br-]

DOS

IR

Vibrations