Compound 344
  CheckMol                        TMF02:r0:m0
MF=C14H8O4 MW=240.21
 18 20  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.7652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.2720   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0254   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6251    3.0371   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.7887   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6251   -1.4479   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2478    2.2837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5321   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9318    2.3073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    4.5439   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2267    0.0589   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9318   -2.1778   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2360    5.2855   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    5.2855   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2384    3.0724   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.4244   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5 02  0  1  0  0
  3  6 01  0  2  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  5  9  1  0  0  0  0
  5 10 01  0  1  0  0
  6 11  1  0  1  0  0
  6 12 02  0  1  0  0
  7 13 01  0  1  0  0
  8 14 02  0  1  0  0
 10 15  1  0  0  0  0
 10 16 02  0  1  0  0
 11 17  2  0  0  0  0
 13 18 02  0  1  0  0
  7 11  1  0  1  0  0
 12 16 01  0  1  0  0
 14 18 01  0  1  0  0
M  END

2D Structure

Alizarine

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Chemical Name - Alizarine
Mol Weight - 240.214
Smiles - Oc(c(O)c1C(c2c3cccc2)=O)ccc1C3=O

Property Name	Property Value
Mol Name	Alizarine
Molweight	240.214
Monoisotopic Mass	240.04226
Clogp	2.342
Clogs	-4.138
H Acceptors	4
H Donors	2
Total Surface Area	167.72
Relative Psa	0.31171
Polar Surface Area	74.6
Druglikeness	-1.0702
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.16637
Molecular Complexity	0.85157
Fragments	1
Non H Atoms	18
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Smiles	Oc(c(O)c1C(c2c3cccc2)=O)ccc1C3=O
InChIKey	InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
InChI	RGCKGOZRHPZPFP-UHFFFAOYSA-N

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1 — Alizarine | 2 — Alizarine