Mrv1572004221604342D          

 12 12  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   -1.6500    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
    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
    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018088

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(Br)C=C(Br)C(C)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3

> <INCHI_KEY>
NMPPAMFEYWGNCI-UHFFFAOYSA-N

> <FORMULA>
C8H7Br3O

> <MOLECULAR_WEIGHT>
358.855

> <EXACT_MASS>
355.804704

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
23.739765859890984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-methoxy-4-methylbenzene

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.635253815666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914113057751181

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
60.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-methoxy-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,5-Tribromo-2-methoxy-4-methylbenzene

> <CAS>
41424-36-6

$$$$