Geometry & MOs

Info

ID:

442936

PubChem CID:

135256998

Reduced:

NSO5C12H18 (1)

Stoich.:

ABC5D12E18 (1)

Weight, g/mol:

697.211903

ΔHf, kcal/mol:

-162.93

Dipole, Da:

4.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.084581

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3E)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-5-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-1,2,4-triazol-2-yl]benzoate

Drug info:

PubChemData

Smile

CO[N+]1=CC=CC=C1SC2CC(C(C(O2)CO)O)O

DOS

IR

Vibrations