Chem Methyl 4 Iodo 3 Methylbenzoate Infi

Compound 121
  CheckMol                        TMF02:r0:m0
MF=C9H9IO2 MW=276.07
 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
   -1.3084   -0.7308   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.2160   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.7190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.5323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.9586   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.2042   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2453   -2.9350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -4.4202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536   -2.1806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8620   -2.9114   -0.0000 C   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 02  0  1  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8 01  0  1  0  0
M  END

Methyl 4-Iodo-3-methylbenzoate

₹ 0.00 0.00

Chemical Name - Methyl 4-Iodo-3-methylbenzoate
Mol Weight - 276.068
Smiles - Cc(cc(cc1)C(OC)=O)c1I

Property Name	Property Value
Mol Name	Methyl 4-Iodo-3-methylbenzoate
Molweight	276.068
Monoisotopic Mass	275.964728
Clogp	2.3536
Clogs	-3.117
H Acceptors	2
Total Surface Area	151.81
Relative Psa	0.15177
Polar Surface Area	26.3
Druglikeness	-3.105
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.37502
Molecular Complexity	0.65854
Fragments	1
Non H Atoms	12
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Smiles	Cc(cc(cc1)C(OC)=O)c1I
InChIKey	InChI=1S/C9H9IO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChI	HCSGWQGKCVQIRM-UHFFFAOYSA-N

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Methyl 4-Iodo-3-methylbenzoate