Geometry & MOs

Info

ID:

177550

PubChem CID:

76199436

Reduced:

FN3O4C28H34 (1)

Stoich.:

AB3C4D28E34 (1)

Weight, g/mol:

443.187878

ΔHf, kcal/mol:

-132.36

Dipole, Da:

4.65

IP(EA), eV:

 -9.45(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

Drug info:

PubChemData

Smile

CC1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)OC1CN(C)C(=O)C3=CC(=CC=C3)F)C(C)CO

DOS

IR

Vibrations