Geometry & MOs

Info

ID:	124761
PubChem CID:	50895487
Reduced:	BrNSO4C21H26 (1)
Stoich.:	ABCD4E21F26 (1)
Weight, g/mol:	398.033935
ΔH_f, kcal/mol:	-146.51
Dipole, Da:	4.4
IP(EA), eV:	-9.3(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=CC=C1)CC)N(CC(=O)OC(C)C)S(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations