Mrv0541 09211104272D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0086

> <SMILES>
OC1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377097619809525

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.924947839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3O

> <JCHEM_IUPAC>
2,4,6-trichlorophenol

> <JCHEM_LOGP>
3.4818145233333335

> <JCHEM_MASS>
197.446

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trichlorophenol

$$$$