Geometry & MOs

Info

ID:	213088
PubChem CID:	81062819
Reduced:	BrNSO3C10H12 (1)
Stoich.:	ABCD3E10F12 (1)
Weight, g/mol:	291.071842
ΔH_f, kcal/mol:	-104.25
Dipole, Da:	2.14
IP(EA), eV:	-9.69(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=CSC(=C1)Br

DOS

IR

Vibrations