Mrv0541 02231220342D          

 12 12  0  0  0  0            999 V2000
   17.0112   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2967   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1545   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030386

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H

> <INCHI_KEY>
YUGMCLJIWGEKCK-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.682386444439553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.13008874899999998

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480209015536303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.197489149638058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7544012525555255

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
41.7402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhmal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030386

> <GENERIC_NAME>
3,4-dihydroxyphenylglycolaldehyde

$$$$