Geometry & MOs

Info

ID:

136149

PubChem CID:

51987197

Reduced:

ClNO3C14H23 (1)

Stoich.:

ABC3D14E23 (1)

Weight, g/mol:

332.08613

ΔHf, kcal/mol:

-109.74

Dipole, Da:

6.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.002105

Charge, e:

 1

Chem-info

IUPAC name:

(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]CCCCO)Cl)OC

DOS

IR

Vibrations