Chem Anthraquinone Molychem

Compound 328
  CheckMol                        TMF02:r0:m0
MF=C14H8O2 MW=208.22
 16 18  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -0.7313   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.2174   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.6959   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.5451   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6302   -2.9486   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9486   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9394   -2.1820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    0.0708   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9394    2.3117   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6420   -4.4348   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4348   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2486   -2.9133   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.5805   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3564   -5.1778   -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  2  0  0
  3  6 01  0  1  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  5  9  1  0  1  0  0
  5 10 01  0  1  0  0
  6 11 02  0  1  0  0
  7 12 01  0  1  0  0
  8 13 02  0  1  0  0
  9 14  2  0  0  0  0
 10 15 02  0  1  0  0
 12 16 02  0  1  0  0
  7  9  1  0  1  0  0
 11 15 01  0  1  0  0
 13 16 01  0  1  0  0
M  END

Anthraquinone

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Chemical Name - Anthraquinone
Mol Weight - 208.216
Smiles - O=C(c1c2cccc1)c(cccc1)c1C2=O

Property Name	Property Value
Mol Name	Anthraquinone
Molweight	208.216
Monoisotopic Mass	208.05243
Clogp	3.0334
Clogs	-4.73
H Acceptors	2
Total Surface Area	155.02
Relative Psa	0.16824
Polar Surface Area	34.14
Druglikeness	-1.1025
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.1684
Molecular Complexity	0.76921
Fragments	1
Non H Atoms	16
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Symmetric Atoms	11
Smiles	O=C(c1c2cccc1)c(cccc1)c1C2=O
InChIKey	InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
InChI	RZVHIXYEVGDQDX-UHFFFAOYSA-N

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Anthraquinone