Mrv1652306031607422D          

 15 15  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    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
    1.4289    2.4750    0.0000 C   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
    0.7145    2.0625    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044104

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Cl)C=C(C=C1)C(=C)CC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl4/c1-7-3-4-9(5-10(7)12)8(2)6-11(13,14)15/h3-5H,2,6H2,1H3

> <INCHI_KEY>
GJMZFBISQYNYQM-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl4

> <MOLECULAR_WEIGHT>
284.0

> <EXACT_MASS>
281.9536611

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
26.289034414795253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-1-methyl-4-(4,4,4-trichlorobut-1-en-2-yl)benzene

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.381598555

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.76100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-methyl-4-(4,4,4-trichlorobut-1-en-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-chloro-1-methyl-4-(4,4,4-trichlorobut-1-en-2-yl)benzene

> <CAS>
56984-96-4

$$$$