Mrv1652306031607392D          

  9  8  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    0.0000 Br  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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044071

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Br3O/c1-4(2,3-9)5(6,7)8/h9H,3H2,1-2H3

> <INCHI_KEY>
HQWKMYFWGMCJSW-UHFFFAOYSA-N

> <FORMULA>
C5H9Br3O

> <MOLECULAR_WEIGHT>
324.838

> <EXACT_MASS>
321.820354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.91290130184047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,3-tribromo-2,2-dimethylpropan-1-ol

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.539332336666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027939289192421

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786579354907233

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.26599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,3-tribromo-2,2-dimethylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3,3-tribromo-2,2-dimethylpropan-1-ol

> <CAS>
36483-57-5

$$$$