Mrv0541 05061306202D          

  9  9  0  0  0  0            999 V2000
    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    0.0000    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
    0.0000    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
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008374

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Br)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <INCHI_KEY>
FAXWFCTVSHEODL-UHFFFAOYSA-N

> <FORMULA>
C6H4Br2O

> <MOLECULAR_WEIGHT>
251.903

> <EXACT_MASS>
249.862890044

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.511469403288277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromophenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2071857449999994

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.708298094982737

> <JCHEM_PKA_STRONGEST_BASIC>
-6.983608998510259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.284499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromophenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-Dibromophenol

> <CAS>
615-58-7

> <SYNONYMS>
Phenol, 2,4-dibromo-

$$$$