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Compound 141
  CheckMol                        TMF02:r0:m0
MF=C13H24O4 MW=244.33
 17 16  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -2.2366   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -2.2366   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.4752   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -2.2128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.4514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719   -2.1890   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -1.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.1652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -1.4038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -2.1414   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556   -1.3800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2524   -2.1176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5491   -1.3562   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8459   -2.0938   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5372    0.1666   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END

Brassylic acid

₹ 0.00 0.00

Chemical Name - Brassylic acid
Mol Weight - 244.33
Smiles - OC(CCCCCCCCCCCC(O)=O)=O

Property Name	Property Value
Mol Name	Brassylic acid
Molweight	244.33
Monoisotopic Mass	244.16746
Clogp	3.423
Clogs	-2.904
H Acceptors	4
H Donors	2
Total Surface Area	213.06
Relative Psa	0.24538
Polar Surface Area	74.6
Druglikeness	-12.715
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.88235
Molecular Flexibility	0.55622
Molecular Complexity	0.35499
Fragments	1
Non H Atoms	17
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	12
Sp3 Atoms	13
Symmetric Atoms	8
Acidic Oxygens	2
Smiles	OC(CCCCCCCCCCCC(O)=O)=O
InChIKey	InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
InChI	DXNCZXXFRKPEPY-UHFFFAOYSA-N

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Brassylic acid