Geometry & MOs

Info

ID:

223885

PubChem CID:

85335701

Reduced:

FS2O4N9C28H30 (1)

Stoich.:

AB2C4D9E28F30 (1)

Weight, g/mol:

645.342087

ΔHf, kcal/mol:

-19.21

Dipole, Da:

9.49

IP(EA), eV:

 -8.76(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[[1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]butyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

Drug info:

PubChemData

Smile

CC(=NNC1=CC(=NC(=N1)NC2=CC=CC=C2F)NN=C(C)C3=CC=C(C=C3)S(=O)(=O)NC)C4=CC=C(C=C4)S(=O)(=O)NC

DOS

IR

Vibrations