Mrv1652305261923522D          

 11 11  0  0  0  0            999 V2000
    1.1141    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.2382    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008147

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

> <INCHI_KEY>
WCVOGSZTONGSQY-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl3O

> <MOLECULAR_WEIGHT>
211.473

> <EXACT_MASS>
209.940597903

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
18.308941710290895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-methoxybenzene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.6277085793333335

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932570752654442

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.9356

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4,6-Trichloroanisole

> <CAS>
87-40-1

> <SYNONYMS>
1,3,5-Trichloro-2-methoxybenzene

$$$$