Geometry & MOs

Info

ID:

176929

PubChem CID:

76114751

Reduced:

SO4N6C44H66 (1)

Stoich.:

AB4C6D44E66 (1)

Weight, g/mol:

822.577155

ΔHf, kcal/mol:

-137.55

Dipole, Da:

5.42

IP(EA), eV:

 -7.76(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(6-tert-butyl-5,6,7,7a-tetrahydro-1H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide

Drug info:

PubChemData

Smile

CCCCCCCCOC1=C(C=C(C=C1)C)NC2=CC(=CC(=C2)C3=NNC4N3NC(C4)C(C)(C)C)NS(=O)(=O)C5=C(C=CC(=C5)C)OCCCCCCCC

DOS

IR

Vibrations