Mrv1572004221603572D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    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    0.8250    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
   -0.0000   -1.6500    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
    0.7145    1.2375    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
   -0.0000   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017432

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2

> <INCHI_KEY>
LJYOFQHKEWTQRH-UHFFFAOYSA-N

> <FORMULA>
C8H7BrO2

> <MOLECULAR_WEIGHT>
215.046

> <EXACT_MASS>
213.962942

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
17.118892183916074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-1-(4-hydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9501670856666662

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.11138580325683

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742390003355055

> <JCHEM_PKA_STRONGEST_BASIC>
-6.931652463420538

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.178399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-1-(4-hydroxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Bromo-4-hydroxyacetophenone

> <CAS>
2491-38-5

> <SYNONYMS>
2-bromo-1-(4-hydroxyphenyl)ethan-1-one

$$$$