Chem 3 Fluoro 5 Iodo 4 Methylbenzoic Acid Infi

Compound 120
  CheckMol                        TMF02:r0:m0
MF=C8H6FIO2 MW=280.04
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5057   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2705    2.2704   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.2704   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2587    3.7761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5527    1.5293   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    3.7761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5409    4.5290   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5290   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6350    4.5290   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    6.0347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    3.7879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  5  9 02  0  1  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

3-Fluoro-5-Iodo-4-Methylbenzoic acid

₹ 0.00 0.00

Chemical Name - 3-Fluoro-5-Iodo-4-Methylbenzoic acid
Mol Weight - 280.032
Smiles - Cc(c(F)cc(C(O)=O)c1)c1I

Property Name	Property Value
Mol Name	3-Fluoro-5-Iodo-4-Methylbenzoic acid
Molweight	280.032
Monoisotopic Mass	279.939656
Clogp	2.0265
Clogs	-3.303
H Acceptors	2
H Donors	1
Total Surface Area	142.25
Relative Psa	0.18376
Polar Surface Area	37.3
Druglikeness	-2.2904
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.58333
Molecular Flexibility	0.33783
Molecular Complexity	0.72612
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Acidic Oxygens	1
Smiles	Cc(c(F)cc(C(O)=O)c1)c1I
InChIKey	InChI=1S/C8H6FIO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChI	PODTVAOVOKWNDI-UHFFFAOYSA-N

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3-Fluoro-5-Iodo-4-Methylbenzoic acid