Mrv1652306031607382D          

 17 17  0  0  0  0            999 V2000
    0.7145    4.5375    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044064

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C(OCCOC(=O)C=C)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Br3O3/c1-2-10(15)16-3-4-17-11-8(13)5-7(12)6-9(11)14/h2,5-6H,1,3-4H2

> <INCHI_KEY>
AMBJXYFIMKHOQE-UHFFFAOYSA-N

> <FORMULA>
C11H9Br3O3

> <MOLECULAR_WEIGHT>
428.902

> <EXACT_MASS>
425.810183

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16130570105137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4,6-tribromophenoxy)ethyl prop-2-enoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.862482164999999

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.935099610433061

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
75.4811

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4,6-tribromophenoxy)ethyl prop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(2,4,6-tribromophenoxy)ethyl prop-2-enoate

> <CAS>
7347-19-5

$$$$