Geometry & MOs

Info

ID:	213627
PubChem CID:	81064424
Reduced:	F2N2O5C12H12 (1)
Stoich.:	A2B2C5D12E12 (1)
Weight, g/mol:	267.092915
ΔH_f, kcal/mol:	-214.24
Dipole, Da:	5.76
IP(EA), eV:	-10.43(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(4-methylsulfanylbenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=CC(=C(C=C1F)F)[N+](=O)[O-]

DOS

IR

Vibrations