Chem 5 Chloro Salicylic Acid Methyl Ester

Compound 20
  CheckMol                        TMF02:r0:m0
MF=C8H7ClO3 MW=186.59
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.7382   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.2383   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5955    0.0238   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5836   -2.9765   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8932   -0.7144   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8813   -2.2145   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5717   -4.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.9646   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -5.2148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -5.2148   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -4.4528   -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
  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
 11 12  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

5-Chloro Salicylic Acid Methyl Ester

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Chemical Name - 5-Chloro Salicylic Acid Methyl Ester
Mol Weight - 186.594
Smiles - COC(c(cc(cc1)Cl)c1O)=O

Property Name	Property Value
Mol Name	5-Chloro Salicylic Acid Methyl Ester
Molweight	186.594
Monoisotopic Mass	186.008372
Clogp	1.8329
Clogs	-2.197
H Acceptors	3
H Donors	1
Total Surface Area	135.04
Relative Psa	0.26762
Polar Surface Area	46.53
Druglikeness	-3.6959
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.37502
Molecular Complexity	0.69052
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Smiles	COC(c(cc(cc1)Cl)c1O)=O
InChIKey	InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChI	KJWHRMZKJXOWFC-UHFFFAOYSA-N

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5-Chloro Salicylic Acid Methyl Ester