Mrv1572004251602132D          

 11 11  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020950

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1OC(=O)C(Br)=C1C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C5H3Br3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H

> <INCHI_KEY>
FAPCZAUMFXUDMS-UHFFFAOYSA-N

> <FORMULA>
C5H3Br3O3

> <MOLECULAR_WEIGHT>
350.788

> <EXACT_MASS>
347.763233

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
19.660976464304706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-4-(dibromomethyl)-5-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2445495993333333

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.80952946013875

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.924042579067617

> <JCHEM_PKA_STRONGEST_BASIC>
-4.32210857923926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.681599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-4-(dibromomethyl)-5-hydroxy-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Bromo-4-(dibromomethyl)-5-hydroxy-2(5H)-furanone

$$$$