Mrv1652306031608392D          

  8  7  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014607

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(Br)(Br)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2

> <INCHI_KEY>
FMNZAHDAULEOSO-UHFFFAOYSA-N

> <FORMULA>
C2H3Br2NO3

> <MOLECULAR_WEIGHT>
248.858

> <EXACT_MASS>
246.847969

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
13.428255372692472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dibromo-2-nitroethan-1-ol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.8916901863333331

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700203334892084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8047310613182015

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
34.7316

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol, 2,2-dibromo-2-nitro-

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2,2-dibromo-2-nitro-

> <CAS>
69094-18-4

> <SYNONYMS>
2,2-dibromo-2-nitroethanol

$$$$