Geometry & MOs

Info

ID:	124652
PubChem CID:	50890857
Reduced:	BrNSCl2O4H12C15 (1)
Stoich.:	ABCD2E4F12G15 (1)
Weight, g/mol:	400.97327
ΔH_f, kcal/mol:	-125.45
Dipole, Da:	3.26
IP(EA), eV:	-9.75(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)O)N(C1=CC=CC=C1Br)S(=O)(=O)C2=CC(=C(C=C2)Cl)Cl

DOS

IR

Vibrations