Geometry & MOs

Info

ID:	294936
PubChem CID:	117506197
Reduced:	BrN2O3H11C13 (1)
Stoich.:	AB2C3D11E13 (1)
Weight, g/mol:	321.95106
ΔH_f, kcal/mol:	-54.68
Dipole, Da:	7.56
IP(EA), eV:	-9.21(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(5-bromo-2-methylsulfonylphenyl)-2-hydroxyacetate

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C(=O)O)C2=CC3=C(C(=C2)Br)OCC3

DOS

IR

Vibrations