Mrv1652306031607392D          

 21 22  0  0  0  0            999 V2000
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044079

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C1=C(Br)C=C(O)C=C1Br)C1=C(Br)C=C(O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Br4O2/c1-15(2,13-9(16)3-7(20)4-10(13)17)14-11(18)5-8(21)6-12(14)19/h3-6,20-21H,1-2H3

> <INCHI_KEY>
KIZJVNGSIWXYTL-UHFFFAOYSA-N

> <FORMULA>
C15H12Br4O2

> <MOLECULAR_WEIGHT>
543.875

> <EXACT_MASS>
539.757082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
37.466020945305075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibromo-4-[2-(2,6-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.119985917333333

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.684718445278259

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.077381675249129

> <JCHEM_PKA_STRONGEST_BASIC>
-6.599345566187076

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
109.76630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibromo-4-[2-(2,6-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-dibromo-4-[2-(2,6-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <CAS>
94334-64-2

$$$$