Geometry & MOs

Info

ID:

214945

PubChem CID:

85083897

Reduced:

N2O2C8H9 (4)

Stoich.:

A2B2C8D9 (4)

Weight, g/mol:

648.257748

ΔHf, kcal/mol:

-137.63

Dipole, Da:

1.98

IP(EA), eV:

 -8.58(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfamoylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C(=O)N2C3CCCCC3C(=O)N(C4CCCCC4C2=O)C(=O)C5=CC(=C(C=C5N=[N+]=[N-])OC)OC)N=[N+]=[N-])OC

DOS

IR

Vibrations