Geometry & MOs

Info

ID:

133725

PubChem CID:

51583463

Reduced:

N3O4H8C11 (1)

Stoich.:

A3B4C8D11 (1)

Weight, g/mol:

389.280418

ΔHf, kcal/mol:

40.05

Dipole, Da:

9.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.867651

Charge, e:

 1

Chem-info

IUPAC name:

(1R,5S)-8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(4-methoxyphenyl)-8-azoniabicyclo[3.2.1]octan-3-ol

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)C(=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations