Geometry & MOs

Info

ID:	54032
PubChem CID:	14719629
Reduced:	NaN2S2O6C17H17 (1)
Stoich.:	AB2C2D6E17F17 (1)
Weight, g/mol:	386.060629
ΔH_f, kcal/mol:	-208.28
Dipole, Da:	7.83
IP(EA), eV:	-9.03(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(acetylsulfanylmethyl)-3-(1,2-benzoxazol-3-yl)propanoyl]amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NO2)CC(CS)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-].O.[Na+]

DOS

IR

Vibrations