Geometry & MOs

Info

ID:	294700
PubChem CID:	117483958
Reduced:	BrNSC13H18 (1)
Stoich.:	ABCD13E18 (1)
Weight, g/mol:	300.066759
ΔH_f, kcal/mol:	7.79
Dipole, Da:	2.85
IP(EA), eV:	-8.82(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-hydroxyacetate

Drug info:

PubChemData

Smile

CSC1=CC(=CC(=C1)CC2CCCCN2)Br

DOS

IR

Vibrations