Geometry & MOs

Info

ID:

136151

PubChem CID:

51987199

Reduced:

ClNO3C13H21 (1)

Stoich.:

ABC3D13E21 (1)

Weight, g/mol:

260.165054

ΔHf, kcal/mol:

-102.52

Dipole, Da:

7.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.149160

Charge, e:

 1

Chem-info

IUPAC name:

4-hydroxybutyl-[(2-methoxynaphthalen-1-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C[NH2+]CCCCO)Cl)OC

DOS

IR

Vibrations