Mrv0541 02241218432D          

 12 12  0  0  0  0            999 V2000
   -1.7748    0.8254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.6511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.8254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.6511    0.0000 Cl  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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023325

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3

> <INCHI_KEY>
ITXDBGLYYSJNPK-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl4O

> <MOLECULAR_WEIGHT>
245.918

> <EXACT_MASS>
243.901625578

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.37829399713482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-methoxybenzene

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.231753255666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.938425858404233

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.74040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6-tetrachloroanisole

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2,3,5-Tetrachloro-4-methoxybenzene

> <CAS>
938-22-7

$$$$