Mrv0541 02241219422D          

 12 12  0  0  0  0            999 V2000
   -0.7147    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023332

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3

> <INCHI_KEY>
XLEYFDVVXLMULC-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.714898738712883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,6-trihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.9201973696666665

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.661057531867726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.025663637699132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6064821925904793

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
42.403499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phloroacetophenone

> <CAS>
480-66-0

$$$$