Geometry & MOs

Info

ID:	213502
PubChem CID:	81063925
Reduced:	N3O6C11H13 (1)
Stoich.:	A3B6C11D13 (1)
Weight, g/mol:	267.092915
ΔH_f, kcal/mol:	-171.68
Dipole, Da:	5.19
IP(EA), eV:	-10.17(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-phenylsulfanylacetyl)amino]butanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations