Geometry & MOs

Info

ID:	144865
PubChem CID:	53425823
Reduced:	NSF3O3H6C7 (1)
Stoich.:	ABC3D3E6F7 (1)
Weight, g/mol:	261.087532
ΔH_f, kcal/mol:	-243.59
Dipole, Da:	4.77
IP(EA), eV:	-9.83(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-2-[(5-methyl-1,3-oxazol-3-ium-3-carbonyl)amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(N=CC=C1)OS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations