
 5,7-Dihydroxy-4-trifluoromethylcoumarin

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5038   -0.6366   -0.1032 C   0  0  0  0  0
    2.4390    0.7507   -0.0652 C   0  0  0  0  0
    1.2161    1.3954    0.0058 C   0  0  0  0  0
    0.0479    0.6309    0.0389 C   0  0  0  0  0
    0.0551   -0.7698    0.0033 C   0  0  0  0  0
    1.3176   -1.3837   -0.0689 C   0  0  0  0  0
    1.4111   -2.7457   -0.1077 O   0  0  0  0  0
   -1.2469   -1.4676    0.0444 C   0  0  0  0  0
   -2.3645   -0.7232    0.1129 C   0  0  0  0  0
   -2.3776    0.7420    0.1498 C   0  0  0  0  0
   -3.4336    1.3578    0.2120 O   0  0  0  0  0
   -1.1503    1.3694    0.1109 O   0  0  0  0  0
   -1.3435   -2.9668    0.0119 C   0  0  0  0  0
   -2.6443   -3.3802    0.0607 F   0  0  0  0  0
   -0.8412   -3.5066   -1.1273 F   0  0  0  0  0
   -0.7414   -3.5607    1.0730 F   0  0  0  0  0
    3.5618    1.5213   -0.0960 O   0  0  0  0  0
    3.4661   -1.1346   -0.1589 H   0  0  0  0  0
    1.1677    2.4801    0.0353 H   0  0  0  0  0
    2.3413   -3.0228   -0.1568 H   0  0  0  0  0
   -3.3527   -1.1727    0.1460 H   0  0  0  0  0
    4.3470    0.9517   -0.1452 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 22  1  0  0  0
M  END

>  <Chemical Name>
5,7-Dihydroxy-4-trifluoromethylcoumarin

>  <PubChem CID>
11195948

>  <Formula>
C10H5F3O4

>  <Molecular Weight>
246.141000

>  <IUPAC Name>
5,7-dihydroxy-4-(trifluoromethyl)chromen-2-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=C(C=C2C(=C1O)C(=CC(=O)O2)C(F)(F)F)O

>  <Isomeric SMILES>
C1=C(C=C2C(=C1O)C(=CC(=O)O2)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C10H5F3O4/c11-10(12,13)5-3-8(16)17-7-2-4(14)1-6(15)9(5)7/h1-3,14-15H

>  <InChI Key>
DALYRRPJXJRAAO-UHFFFAOYSA-N

