Geometry & MOs

Info

ID:

166514

PubChem CID:

74703621

Reduced:

ClO4H10C16 (1)

Stoich.:

AB4C10D16 (1)

Weight, g/mol:

463.303279

ΔHf, kcal/mol:

-71.64

Dipole, Da:

1.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.544755

Charge, e:

 1

Chem-info

IUPAC name:

3-[(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-6,7-dimethoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C=C(C3=CC=C(C=C3)Cl)C(=O)[O-]

DOS

IR

Vibrations