Geometry & MOs

Info

ID:

177558

PubChem CID:

76199444

Reduced:

FN3O4C30H36 (1)

Stoich.:

AB3C4D30E36 (1)

Weight, g/mol:

556.204336

ΔHf, kcal/mol:

-142.94

Dipole, Da:

3.65

IP(EA), eV:

 -9.04(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[[8-(4-fluorophenyl)-2-(1-hydroxypropan-2-yl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

Drug info:

PubChemData

Smile

CC1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)OC1CN(C)C(=O)C4CCCCC4)C(C)CO

DOS

IR

Vibrations