Geometry & MOs

Info

ID:	213851
PubChem CID:	81065482
Reduced:	N3O4C12H13 (1)
Stoich.:	A3B4C12D13 (1)
Weight, g/mol:	285.103479
ΔH_f, kcal/mol:	-47.2
Dipole, Da:	7.88
IP(EA), eV:	-9.77(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-ethylsulfonylanilino)-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=CC(=C(C=C1)C#N)[N+](=O)[O-]

DOS

IR

Vibrations