Geometry & MOs

Info

ID:

79610

PubChem CID:

49829711

Reduced:

ClS2N3O3C17H23 (1)

Stoich.:

AB2C3D3E17F23 (1)

Weight, g/mol:

405.166176

ΔHf, kcal/mol:

-52.54

Dipole, Da:

4.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.797987

Charge, e:

 1

Chem-info

IUPAC name:

methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCCC[NH+](CN1C(=S)OC(=N1)C2=CC(=CC=C2)Cl)C3CCS(=O)(=O)C3

DOS

IR

Vibrations