Geometry & MOs

Info

ID:	54031
PubChem CID:	14719628
Reduced:	N2S2O5H16C17 (1)
Stoich.:	A2B2C5D16E17 (1)
Weight, g/mol:	432.042573
ΔH_f, kcal/mol:	-113.29
Dipole, Da:	7.7
IP(EA), eV:	-9.7(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanylpropanoyl]amino]benzenesulfonate;hydrate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NO2)CC(CS)C(=O)NC3=CC=C(C=C3)S(=O)(=O)O

DOS

IR

Vibrations