Geometry & MOs

Info

ID:

177562

PubChem CID:

76199448

Reduced:

SN4O7C32H40 (1)

Stoich.:

AB4C7D32E40 (1)

Weight, g/mol:

503.245392

ΔHf, kcal/mol:

-222.03

Dipole, Da:

6.95

IP(EA), eV:

 -8.33(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)OC1CN(C)C(=O)NC4=CC=C(C=C4)OC)C(C)CO

DOS

IR

Vibrations