Geometry & MOs

Info

ID:	124742
PubChem CID:	50894682
Reduced:	SN2O7H12C13 (1)
Stoich.:	AB2C7D12E13 (1)
Weight, g/mol:	426.97252
ΔH_f, kcal/mol:	-145.55
Dipole, Da:	3.62
IP(EA), eV:	-10.08(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromophenyl)sulfonyl-(1-carboxyethyl)amino]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)S(=O)(=O)N(CC2=CC=CO2)CC(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations