Mrv1572004251604472D          

  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
    0.7145   -0.4125    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
    0.0000   -0.0000    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    2.0625    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   -0.4125    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008373

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC(Br)=C1Br

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

> <INCHI_KEY>
FNAKEOXYWBWIRT-UHFFFAOYSA-N

> <FORMULA>
C6H4Br2O

> <MOLECULAR_WEIGHT>
251.905

> <EXACT_MASS>
249.862891

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
16.234548430087926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dibromophenol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.2071857449999994

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.492484578351072

> <JCHEM_PKA_STRONGEST_BASIC>
-7.011317522472647

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.284499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dibromophenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dibromophenol

> <CAS>
57383-80-9

$$$$