Geometry & MOs

Info

ID:

191766

PubChem CID:

78186361

Reduced:

S2O4N5C15H17 (1)

Stoich.:

A2B4C5D15E17 (1)

Weight, g/mol:

648.241806

ΔHf, kcal/mol:

-79.78

Dipole, Da:

7.83

IP(EA), eV:

 -9.07(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclohexanecarbonyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Drug info:

PubChemData

Smile

C1C(OC(S1)CO)N2C=NC3=C2C(=NS(=O)(=O)N3CC4=CC=CC=C4)N

DOS

IR

Vibrations