Geometry & MOs

Info

ID:

177563

PubChem CID:

76199449

Reduced:

SN3O5C26H37 (1)

Stoich.:

AB3C5D26E37 (1)

Weight, g/mol:

552.193023

ΔHf, kcal/mol:

-166.13

Dipole, Da:

4.7

IP(EA), eV:

 -8.98(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[2-(1-hydroxypropan-2-yl)-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)OC1CN(C)CC4CCOCC4)C(C)CO

DOS

IR

Vibrations