Geometry & MOs

Info

ID:

189573

PubChem CID:

77875659

Reduced:

O3C14H16 (2)

Stoich.:

A3B14C16 (2)

Weight, g/mol:

816.244926

ΔHf, kcal/mol:

-212.85

Dipole, Da:

4.12

IP(EA), eV:

 -9.18(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[[2-(fluoromethyl)-3-(4-nitro-2-trimethylsilylphenyl)sulfinyl-1-trityl-2H-imidazol-4-yl]methyl]-1,4-dioxo-2H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC1C(C(C(C(O1)C(CC2=CC=CC=C2)O)(CC3=CC=CC=C3)O)O)(CC4=CC=CC=C4)O

DOS

IR

Vibrations