Mrv1572004191601112D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004093

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)(Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
XEMRAKSQROQPBR-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl3

> <MOLECULAR_WEIGHT>
195.47

> <EXACT_MASS>
193.9456833

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
17.084407837120345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(trichloromethyl)benzene

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.4711540846666664

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.536100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzotrichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzoic trichloride

> <CAS>
98-07-7

> <SYNONYMS>
(trichloromethyl)benzene; a,a,a-trichlorotoluene; Benzene, (trichloromethyl)-; Benzotrichloride

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