Geometry & MOs

Info

ID:

177561

PubChem CID:

76199447

Reduced:

N3O6C23H33 (1)

Stoich.:

A3B6C23D33 (1)

Weight, g/mol:

624.261771

ΔHf, kcal/mol:

-207.8

Dipole, Da:

3.7

IP(EA), eV:

 -9.46(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-(1-hydroxypropan-2-yl)-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

Drug info:

PubChemData

Smile

CC1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)OC1CN(C)C(=O)COC)C(C)CO

DOS

IR

Vibrations