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Compound 39
  CheckMol                        TMF02:r0:m0
MF=C12H10O4 MW=218.21
 16 16  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    2.2675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227    2.2793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    3.7792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    3.7910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    6.0585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    6.0467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972    4.5587   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7081    3.8264   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1099    3.8146   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7199    2.3384   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1217    2.3266   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4326    1.5944   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4444    0.1063   -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  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  1  0  0
  4  6  2  0  1  0  0
  5  7  1  0  1  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11 02  0  1  0  0
 10 12 01  0  1  0  0
 11 13 01  0  1  0  0
 12 14 02  0  1  0  0
 13 15 02  0  1  0  0
 15 16  1  0  0  0  0
  6  7  1  0  1  0  0
 14 15 01  0  1  0  0
M  END

Quinhydrone

₹ 0.00 0.00

Chemical Name - Quinhydrone
Mol Weight - 108.096
Smiles - Oc(cc1)ccc1O.O=C(C=C1)C=CC1=O

Property Name	Property Value
Mol Name	Quinhydrone
Molweight	108.096
Monoisotopic Mass	108.02113
Clogp	0.0844
Clogs	-0.998
H Acceptors	2
Total Surface Area	88.5
Relative Psa	0.29469
Polar Surface Area	34.14
Druglikeness	-3.0497
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.75
Molecular Flexibility	0.30526
Molecular Complexity	0.59947
Fragments	2
Non H Atoms	8
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	1
Small Rings	1
Symmetric Atoms	5
Smiles	Oc(cc1)ccc1O.O=C(C=C1)C=CC1=O
InChIKey	InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
InChI	BDJXVNRFAQSMAA-UHFFFAOYSA-N

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Quinhydrone