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Compound 63
  CheckMol                        TMF02:r0:m0
MF=C7H5BrO2 MW=201.02
 10 10  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.7618   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.2618   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.0352   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6134    3.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.7852   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9143    2.2853   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2151    3.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    4.5354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    2.2970   -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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

4-Bromobenzoic acid

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Chemical Name - 4-Bromobenzoic acid
Mol Weight - 201.019
Smiles - OC(c(cc1)ccc1Br)=O

Property Name	Property Value
Mol Name	4-Bromobenzoic acid
Molweight	201.019
Monoisotopic Mass	199.947291
Clogp	1.8699
Clogs	-2.463
H Acceptors	2
H Donors	1
Total Surface Area	115.99
Relative Psa	0.22536
Polar Surface Area	37.3
Druglikeness	-3.6342
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Shape Index	0.7
Molecular Flexibility	0.3819
Molecular Complexity	0.6271
Fragments	1
Non H Atoms	10
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	OC(c(cc1)ccc1Br)=O
InChIKey	InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChI	TUXYZHVUPGXXQG-UHFFFAOYSA-N

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4-Bromobenzoic acid