Geometry & MOs

Info

ID:

177554

PubChem CID:

76199440

Reduced:

N2S2O7C28H38 (1)

Stoich.:

A2B2C7D28E38 (1)

Weight, g/mol:

568.260708

ΔHf, kcal/mol:

-241.91

Dipole, Da:

7.44

IP(EA), eV:

 -9.04(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[[8-(3-cyclopentylprop-1-ynyl)-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(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)OC1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C(C)CO

DOS

IR

Vibrations