Geometry & MOs

Info

ID:

167294

PubChem CID:

74805493

Reduced:

FON3C21H31 (1)

Stoich.:

ABC3D21E31 (1)

Weight, g/mol:

415.199723

ΔHf, kcal/mol:

-35.78

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.019196

Charge, e:

 1

Chem-info

IUPAC name:

3-(2-phenylethyl)-7-[3-(trifluoromethyl)phenyl]-3-aza-8-azoniatricyclo[6.3.0.01,5]undecan-2-one

Drug info:

PubChemData

Smile

CCCN1C=C(C(=N1)C)C[NH+]2CCCC(C2)(CC3=CC=CC=C3F)CO

DOS

IR

Vibrations