Mrv1572004251604362D          

 22 23  0  0  0  0            999 V2000
   -1.3184   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008131

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

> <INCHI_KEY>
FOANIXZHAMJWOI-UHFFFAOYSA-N

> <FORMULA>
C17H16Br2O3

> <MOLECULAR_WEIGHT>
428.12

> <EXACT_MASS>
425.94662

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29321791673948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.014329374

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.001912250760183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547563581517495

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.66420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 4,4'dibromobenzilate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromopropylate

> <CAS>
18181-80-1

> <SYNONYMS>
Brompropylat

$$$$