Geometry & MOs

Info

ID:	54030
PubChem CID:	14719624
Reduced:	NaN2S2O6H17C19 (1)
Stoich.:	AB2C2D6E17F19 (1)
Weight, g/mol:	392.050064
ΔH_f, kcal/mol:	-111.19
Dipole, Da:	25.2
IP(EA), eV:	-8.65(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanylpropanoyl]amino]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC(=O)SCC(CC1=NOC2=CC=CC=C21)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

DOS

IR

Vibrations