Mrv1533006041521352D          
 
 17 18  0  0  0  0            999 V2000
   14.6999   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4144  -10.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6999   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4144  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1324   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853   -8.4690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1324  -11.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435  -10.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707  -11.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5615  -11.3618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8382  -11.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008224

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H

> <INCHI_KEY>
LNKQQZFLNUVWQQ-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl3

> <MOLECULAR_WEIGHT>
283.58

> <EXACT_MASS>
281.9769834

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
28.4838190036414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethenyl]benzene

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.6684333413333325

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
83.70819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TDEE

> <JCHEM_VEBER_RULE>
1

> <NAME>
DDMU [1-Chloro-2,2-bis(4'-chlorophenyl)ethylene]

> <CAS>
1022-22-6

> <SYNONYMS>
4,4′-DDNU

$$$$