Geometry & MOs

Info

ID:

136144

PubChem CID:

51987089

Reduced:

FNO2C21H23 (1)

Stoich.:

ABC2D21E23 (1)

Weight, g/mol:

426.10801

ΔHf, kcal/mol:

-59.21

Dipole, Da:

9.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.259990

Charge, e:

 1

Chem-info

IUPAC name:

[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=C2C[NH2+]CCCO)OCC3=CC=CC=C3F

DOS

IR

Vibrations