Mrv1652306031609062D          

 13 13  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    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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  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  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045339

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)C1=CC=CC=C1C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl5/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H

> <INCHI_KEY>
UXMNSLMVCBBGCW-UHFFFAOYSA-N

> <FORMULA>
C8H5Cl5

> <MOLECULAR_WEIGHT>
278.38

> <EXACT_MASS>
275.8833887

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.072674779514607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dichloromethyl)-2-(trichloromethyl)benzene

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.727096436333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
61.457100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dichloromethyl)-2-(trichloromethyl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(dichloromethyl)-2-(trichloromethyl)benzene

> <CAS>
2741-57-3

$$$$