Geometry & MOs

Info

ID:

179189

PubChem CID:

76447901

Reduced:

N2O4C25H38 (1)

Stoich.:

A2B4C25D38 (1)

Weight, g/mol:

889.527304

ΔHf, kcal/mol:

-209.8

Dipole, Da:

4.2

IP(EA), eV:

 -9.58(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[3-[[3-[[2-[16-amino-8-(3-aminopropyl)-2,6,10,14-tetraoxo-12-propan-2-yl-1,5,9,13-tetrazacyclononadec-4-yl]acetyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(=O)NCCC(C)CC(C)C(C)CC(=O)N1C(COC1=O)C2=CC=CC=C2

DOS

IR

Vibrations