Mrv1652303102017012D          

 13 13  0  0  0  0            999 V2000
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB085261

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

> <INCHI_KEY>
HMCMTJPPXSGYJY-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7564183521289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.448432127

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.164734036286605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8191781705182555

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665111368924706

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
45.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB085261

> <GENERIC_NAME>
3-(2,4-dihydroxyphenyl)propanoic acid

$$$$