Mrv1572004191601272D          

 19 20  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.2355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004555

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(C=C1)C(C1=CC(Cl)=CC=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5/c15-11-6-4-9(5-7-11)13(14(17,18)19)10-2-1-3-12(16)8-10/h1-8,13H

> <INCHI_KEY>
LMNGXUAFBMMCLT-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl5

> <MOLECULAR_WEIGHT>
354.48

> <EXACT_MASS>
351.9146888

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.099813697494284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-3-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.31569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-3-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chlorotetrafluoroethane

> <CAS>
63938-10-3

$$$$