Mrv0541 02241219172D          

 11 11  0  0  0  0            999 V2000
    0.3708   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000833

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

> <INCHI_KEY>
SULYEHHGGXARJS-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.886555432258586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5737626913333331

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.830310895555142

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.900117669532257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9066726420599727

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.422599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4'-dihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000833

> <GENERIC_NAME>
2',4'-Dihydroxyacetophenone

$$$$