Geometry & MOs

Info

ID:	258350
PubChem CID:	103153108
Reduced:	ClFNO4C12H13 (1)
Stoich.:	ABCD4E12F13 (1)
Weight, g/mol:	311.119129
ΔH_f, kcal/mol:	-209.48
Dipole, Da:	7.21
IP(EA), eV:	-10.3(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methoxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

Drug info:

PubChemData

Smile

COC(CC(=O)O)CNC(=O)C1=C(C(=CC=C1)F)Cl

DOS

IR

Vibrations