Geometry & MOs

Info

ID:

179135

PubChem CID:

76440743

Reduced:

O2N6C17H17 (1)

Stoich.:

A2B6C17D17 (1)

Weight, g/mol:

327.076112

ΔHf, kcal/mol:

65.19

Dipole, Da:

9.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.830201

Charge, e:

 1

Chem-info

IUPAC name:

11-(3-chlorophenyl)-4-ethyl-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=C(C=CC(=C4)C)OC)N=N2

DOS

IR

Vibrations