Geometry & MOs

Info

ID:

179140

PubChem CID:

76440917

Reduced:

SO2N6H13C15 (1)

Stoich.:

AB2C6D13E15 (1)

Weight, g/mol:

325.087155

ΔHf, kcal/mol:

86.41

Dipole, Da:

9.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.837971

Charge, e:

 1

Chem-info

IUPAC name:

11-(2-methylphenyl)-4-methylsulfanyl-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

COC1=CC=CC=C1N2C=CC3=C(C2=O)N=NC4=[N+]3NC(=N4)SC

DOS

IR

Vibrations