Geometry & MOs

Info

ID:	271891
PubChem CID:	103696579
Reduced:	N3O3C13H17 (1)
Stoich.:	A3B3C13D17 (1)
Weight, g/mol:	363.99801
ΔH_f, kcal/mol:	-26.38
Dipole, Da:	6.85
IP(EA), eV:	-9.45(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-(2-tert-butylsulfonylethoxy)benzoic acid

Drug info:

PubChemData

Smile

CC(C)C(CCO)NC1=C(C=C(C=C1)C#N)[N+](=O)[O-]

DOS

IR

Vibrations