Geometry & MOs

Info

ID:

128053

PubChem CID:

51028808

Reduced:

BrClNO3H12C15 (1)

Stoich.:

ABCD3E12F15 (1)

Weight, g/mol:

366.167853

ΔHf, kcal/mol:

-42.56

Dipole, Da:

3.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.115257

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,5R,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@@H]([C@H]2C(=O)NC3=CC(=C(C=C3)Br)Cl)C(=O)[O-]

DOS

IR

Vibrations