Geometry & MOs

Info

ID:

136146

PubChem CID:

51987140

Reduced:

BrFNO3C19H24 (1)

Stoich.:

ABCD3E19F24 (1)

Weight, g/mol:

268.191269

ΔHf, kcal/mol:

-116.36

Dipole, Da:

7.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.078538

Charge, e:

 1

Chem-info

IUPAC name:

(3,4-diethoxyphenyl)methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C[NH2+]CCCCO)Br)OCC2=CC=C(C=C2)F

DOS

IR

Vibrations