Mrv1652306031607392D          

  8  7  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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  1  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>
CHEM044078

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(Br)C(Br)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2

> <INCHI_KEY>
OXYNQEOLHRWEPE-UHFFFAOYSA-N

> <FORMULA>
C4H8Br2O2

> <MOLECULAR_WEIGHT>
247.914

> <EXACT_MASS>
245.889105

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.195168545644485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dibromobutane-1,4-diol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6108252726666663

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78783381197412

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.179067001183032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.026205573579116

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.547599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dibromobutane-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3-Dibromobutane-1,4-diol

> <CAS>
90801-18-6

$$$$