Geometry & MOs

Info

ID:

309163

PubChem CID:

126539247

Reduced:

SN4H53C57 (1)

Stoich.:

AB4C53D57 (1)

Weight, g/mol:

314.084911

ΔHf, kcal/mol:

199.61

Dipole, Da:

4.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.538799

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S)-3-[[(2R,4S)-5-hydroxy-2,4-bis(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-5-(hydroxymethyl)-1,4-dioxane-2,6-diol

Drug info:

PubChemData

Smile

CCN(C1=CC=C(C=C1)C(=C2C(=C(C(=[N+](C3=CC=CC=C3)C4=CC=CC=C4C)S2)C#N)C5=CC=CC=C5)C6=CC=C(C=C6)N(CC)C7=C(C=CC=C7C)C)C8=C(C=CC=C8C)C

DOS

IR

Vibrations