Geometry & MOs

Info

ID:	124669
PubChem CID:	50891649
Reduced:	SN2O6C18H20 (1)
Stoich.:	AB2C6D18E20 (1)
Weight, g/mol:	425.02964
ΔH_f, kcal/mol:	-135.92
Dipole, Da:	11.58
IP(EA), eV:	-9.34(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(N-(4-bromophenyl)sulfonyl-2,4-dimethylanilino)butanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N(CCCC(=O)O)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]

DOS

IR

Vibrations