Geometry & MOs

Info

ID:	54029
PubChem CID:	14719622
Reduced:	NSO3C8H11 (2)
Stoich.:	ABC3D8E11 (2)
Weight, g/mol:	456.042573
ΔH_f, kcal/mol:	-240.68
Dipole, Da:	9.15
IP(EA), eV:	-9.44(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-[[2-(acetylsulfanylmethyl)-3-(1,2-benzoxazol-3-yl)propanoyl]amino]benzenesulfonate

Drug info:

PubChemData

Smile

CC(=O)SCC(CN1CCOCC1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

DOS

IR

Vibrations