Geometry & MOs

Info

ID:

125770

PubChem CID:

50937303

Reduced:

Cr2N5P5O12C37H75 (1)

Stoich.:

A2B5C5D12E37F75 (1)

Weight, g/mol:

287.115758

ΔHf, kcal/mol:

-1050.09

Dipole, Da:

6.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.710156

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S)-3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)[PH+]1O[PH+](O[PH+](O[PH+](O[PH+](O1)N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].[Cr]

DOS

IR

Vibrations