Mrv0541 02271201332D          

 15 15  0  0  0  0            999 V2000
   -0.8097    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029819

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C(O)CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3

> <INCHI_KEY>
NMAOZVAEJYOPOF-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.769804505679794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7232602623333333

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390964686372879

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282823394139953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8389459829146775

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
52.1897

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029819

> <GENERIC_NAME>
3,4-Dihydroxyphenyllactic acid methyl ester

$$$$