Mrv0541 02241218592D          

 14 15  0  0  0  0            999 V2000
   -0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.0000    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 11  1  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
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017889

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC2=C(C(O)=CC(O)=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3

> <INCHI_KEY>
DHLPMLVSBRRUGA-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00857392296526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.2760556676666663

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.358345497343887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5099264564136

> <JCHEM_PKA_STRONGEST_BASIC>
-4.01050549792257

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
49.773500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017889

> <GENERIC_NAME>
(R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one

$$$$