Geometry & MOs

Info

ID:

180069

PubChem CID:

76571468

Reduced:

F3N9O9H34C50 (1)

Stoich.:

A3B9C9D34E50 (1)

Weight, g/mol:

1053.612371

ΔHf, kcal/mol:

-86.18

Dipole, Da:

12.74

IP(EA), eV:

 -8.94(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

23-(2-acetamidohexanoylamino)-5-benzyl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)NC(=O)C2=CC3=C(C=C2)C(=NNC4=CC=C(C=C4)C(=O)C5=CC=C(C=C5)NN=C6C7=C(C=CC6=O)C=C(C=C7)CON=CONC8=CC(=CC=C8)[N+](=O)[O-])C(=O)C=C3)C(F)(F)F

DOS

IR

Vibrations