Mrv0541 02241216252D          

 11 11  0  0  0  0            999 V2000
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023350

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
WQXWIKCZNIGMAP-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.948490272228483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,5-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9237626913333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.114617520375873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.65522026166166

> <JCHEM_PKA_STRONGEST_BASIC>
-5.699841120967105

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.422599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-dihydroxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
3',5'-Dihydroxyacetophenone

> <CAS>
51863-60-6

$$$$