Mrv1652305081823172D          

 12 12  0  0  0  0            999 V2000
   -0.9281    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029844

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)

> <INCHI_KEY>
ZHMMPVANGNPCBW-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.768579958339338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.850415062

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504758566815747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078091199354523

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9586718523887905

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.92100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyhydratropate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029844

> <GENERIC_NAME>
4-Hydroxyphenyl-2-propionic acid

$$$$