Geometry & MOs

Info

ID:

133790

PubChem CID:

51589362

Reduced:

O2N3C24H34 (1)

Stoich.:

A2B3C24D34 (1)

Weight, g/mol:

339.1985

ΔHf, kcal/mol:

-22.29

Dipole, Da:

2.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.078936

Charge, e:

 1

Chem-info

IUPAC name:

(1R,9S)-12-[(2-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6-diaza-12-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

Drug info:

PubChemData

Smile

C1CCC(C1)OC2=CC=CC=C2C[NH+](CCN3CCOCC3)CC4=CN=CC=C4

DOS

IR

Vibrations