Geometry & MOs

Info

ID:

214921

PubChem CID:

85083856

Reduced:

N3O8C36H41 (1)

Stoich.:

A3B8C36D41 (1)

Weight, g/mol:

641.349674

ΔHf, kcal/mol:

-234.97

Dipole, Da:

8.82

IP(EA), eV:

 -8.87(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[11-(4-aminobutyl)-8-butan-2-yl-14-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1CN(C(=O)N(C1=O)CCC#N)C2C(C(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC)OC

DOS

IR

Vibrations