Geometry & MOs

Info

ID:

165548

PubChem CID:

74564317

Reduced:

ClSN3O5H21C24 (1)

Stoich.:

ABC3D5E21F24 (1)

Weight, g/mol:

350.198085

ΔHf, kcal/mol:

-105.49

Dipole, Da:

6.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761680

Charge, e:

 1

Chem-info

IUPAC name:

1-(oxolan-2-ylmethyl)-3-(pyridin-3-ylmethyl)-4,10-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-1-ium

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2C(=C(NC(=O)C2=C([O-])OC)SCC(=O)NC3=CC(=CC=C3)Cl)C#N

DOS

IR

Vibrations