Geometry & MOs

Info

ID:

406685

PubChem CID:

135078356

Reduced:

NCl3O4H9C10 (1)

Stoich.:

AB3C4D9E10 (1)

Weight, g/mol:

226.09938

ΔHf, kcal/mol:

-159.8

Dipole, Da:

4.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.000769

Charge, e:

 0

Chem-info

IUPAC name:

1-naphthalen-2-ylpent-2-yne-1,4-diol

Drug info:

PubChemData

Smile

CC(=O)OC1=C[N+](=CC=C1)C(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations