Chem 5 Iodo 2 Methylbenzoic Acid Infi

Compound 112
  CheckMol                        TMF02:r0:m0
MF=C8H7IO2 MW=262.05
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.5023   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3145    2.2534   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2676    2.2534   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3262    3.7557   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2558    3.7557   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.5186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6290    4.5069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    6.0209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    6.0092   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    3.7675   -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
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

5-Iodo-2-methylbenzoic acid

₹ 0.00 0.00

Chemical Name - 5-Iodo-2-methylbenzoic acid
Mol Weight - 262.042
Smiles - Cc(ccc(I)c1)c1C(O)=O

Property Name	Property Value
Mol Name	5-Iodo-2-methylbenzoic acid
Molweight	262.042
Monoisotopic Mass	261.949078
Clogp	1.9257
Clogs	-2.989
H Acceptors	2
H Donors	1
Total Surface Area	135.9
Relative Psa	0.19235
Polar Surface Area	37.3
Druglikeness	-0.95037
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54545
Molecular Flexibility	0.35822
Molecular Complexity	0.73778
Fragments	1
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Acidic Oxygens	1
Smiles	Cc(ccc(I)c1)c1C(O)=O
InChIKey	InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChI	WUBHOZQZSHGUFI-UHFFFAOYSA-N

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5-Iodo-2-methylbenzoic acid