Compound 83
  CheckMol                        TMF02:r0:m0
MF=C10H18O4 MW=202.25
 14 13  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   -1.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -2.2457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -2.2457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -1.4853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -2.2338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.4734   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -1.4615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542   -2.2101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3493   -1.4496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -2.1982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396   -1.4377   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6326   -3.6953   -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  2  0  0  0  0
 12 14  1  0  0  0  0
M  END

2D Structure

Sebacic Acid

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Chemical Name - Sebacic Acid
Mol Weight - 202.249
Smiles - OC(CCCCCCCCC(O)=O)=O

Property Name	Property Value
Mol Name	Sebacic Acid
Molweight	202.249
Monoisotopic Mass	202.12051
Clogp	2.0598
Clogs	-2.094
H Acceptors	4
H Donors	2
Total Surface Area	171.78
Relative Psa	0.30434
Polar Surface Area	74.6
Druglikeness	-12.715
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.85714
Molecular Flexibility	0.58251
Molecular Complexity	0.38376
Fragments	1
Non H Atoms	14
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	9
Sp3 Atoms	10
Symmetric Atoms	7
Acidic Oxygens	2
Smiles	OC(CCCCCCCCC(O)=O)=O
InChIKey	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChI	CXMXRPHRNRROMY-UHFFFAOYSA-N

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1 — Sebacic Acid | 2 — Sebacic Acid