Geometry & MOs

Info

ID:

159931

PubChem CID:

57298704

Reduced:

ClFNBr3O3H12C20 (1)

Stoich.:

ABCD3E3F12G20 (1)

Weight, g/mol:

462.298139

ΔHf, kcal/mol:

-54.76

Dipole, Da:

2.1

IP(EA), eV:

 -9.42(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC(=O)OC2=C(C=C(C=C2)F)C(=O)C3=C(C(=C(N3Cl)Br)Br)Br

DOS

IR

Vibrations