Geometry & MOs

Info

ID:

132735

PubChem CID:

51409698

Reduced:

SN2O2H19C20 (1)

Stoich.:

AB2C2D19E20 (1)

Weight, g/mol:

223.084458

ΔHf, kcal/mol:

4.76

Dipole, Da:

3.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768881

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)acetate

Drug info:

PubChemData

Smile

CCCSC1=NC(=C(C(=O)N1)C(C2=CC=CC=C2)C3=CC=CC=C3)[O-]

DOS

IR

Vibrations