Geometry & MOs

Info

ID:	294639
PubChem CID:	117476290
Reduced:	BrClFO2H9C10 (1)
Stoich.:	ABCD2E9F10 (1)
Weight, g/mol:	296.046693
ΔH_f, kcal/mol:	-128.83
Dipole, Da:	3.4
IP(EA), eV:	-10.02(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(CC1=C(C(=C(C=C1)Cl)F)Br)C(=O)O

DOS

IR

Vibrations