Geometry & MOs

Info

ID:

179136

PubChem CID:

76440744

Reduced:

ClON6H12C15 (1)

Stoich.:

ABC6D12E15 (1)

Weight, g/mol:

307.130734

ΔHf, kcal/mol:

102.97

Dipole, Da:

10.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.828955

Charge, e:

 1

Chem-info

IUPAC name:

11-(2,3-dimethylphenyl)-4-methyl-3,5,7,8,11-pentaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,7,12-pentaen-10-one

Drug info:

PubChemData

Smile

CCC1=NC2=[N+](N1)C3=C(C(=O)N(C=C3)C4=CC(=CC=C4)Cl)N=N2

DOS

IR

Vibrations