Geometry & MOs

Info

ID:

88621

PubChem CID:

49955756

Reduced:

ClSN2O4C14H16 (1)

Stoich.:

ABC2D4E14F16 (1)

Weight, g/mol:

216.042746

ΔHf, kcal/mol:

-95.63

Dipole, Da:

4.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.777065

Charge, e:

 -1

Chem-info

IUPAC name:

3-(2-aminoethoxy)benzoic acid;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)N)OC.[Cl-]

DOS

IR

Vibrations