Geometry & MOs

Info

ID:

44435

PubChem CID:

10503575

Reduced:

BrO7H15C20 (1)

Stoich.:

AB7C15D20 (1)

Weight, g/mol:

447.148042

ΔHf, kcal/mol:

-175.78

Dipole, Da:

2.32

IP(EA), eV:

 -10.15(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2,2-trifluoroethanolate;2,2,2-trifluoroethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-2-yl]propanoate

Drug info:

PubChemData

Smile

COC(=O)C1=C([C@@H]2[C@@H]3[C@H]([C@H]1O2)[C@@H]4C=C[C@@]35C(=CC4=O)C(=CC5=O)Br)C(=O)OC

DOS

IR

Vibrations