Geometry & MOs

Info

ID:	124645
PubChem CID:	50890850
Reduced:	BrNSO4C16H16 (1)
Stoich.:	ABCD4E16F16 (1)
Weight, g/mol:	427.96777
ΔH_f, kcal/mol:	-119.25
Dipole, Da:	3.36
IP(EA), eV:	-9.11(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)O)C2=CC(=CC=C2)Br

DOS

IR

Vibrations