Geometry & MOs

Info

ID:

329371

PubChem CID:

126735617

Reduced:

SN2O3C38H39 (1)

Stoich.:

AB2C3D38E39 (1)

Weight, g/mol:

698.306218

ΔHf, kcal/mol:

-10.6

Dipole, Da:

5.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.552933

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-triacetyloxy-6-[4-[1-fluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]phenoxy]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)C

DOS

IR

Vibrations