Geometry & MOs

Info

ID:

48571

PubChem CID:

11108645

Reduced:

NVO3H11C13 (1)

Stoich.:

ABC3D11E13 (1)

Weight, g/mol:

278.079038

ΔHf, kcal/mol:

-84.32

Dipole, Da:

6.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.808571

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,4R,6aR)-6-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)N/C=C\2/C=CC=CC2=O)O.O=[V]

DOS

IR

Vibrations