Mrv1572004221603292D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017035

> <DATABASE_NAME>
chemdb

> <SMILES>
OC\C(Br)=C(/Br)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2/b4-3+

> <INCHI_KEY>
MELXIJRBKWTTJH-ONEGZZNKSA-N

> <FORMULA>
C4H6Br2O2

> <MOLECULAR_WEIGHT>
245.898

> <EXACT_MASS>
243.873455

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.361157162370995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,3-dibromobut-2-ene-1,4-diol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.1214786886666668

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.310215754412123

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.691600218618447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2394235442728645

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.940599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2,3-dibromobut-2-ene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2E)-2,3-Dibromo-2-butene-1,4-diol

> <CAS>
21285-46-1

$$$$