Geometry & MOs

Info

ID:

177552

PubChem CID:

76199438

Reduced:

O4N5C32H35 (1)

Stoich.:

A4B5C32D35 (1)

Weight, g/mol:

555.220321

ΔHf, kcal/mol:

-41.85

Dipole, Da:

3.79

IP(EA), eV:

 -8.92(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO

DOS

IR

Vibrations