Mrv1652305261923582D          

 10 10  0  0  0  0            999 V2000
   11.5275   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5275   -6.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2462   -5.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8342   -5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1133   -5.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055   -5.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -6.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -7.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715   -6.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022679

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)

> <INCHI_KEY>
WGNUNYPERJMVRM-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.18475033573732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyridin-3-yl)acetic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.5933040532539456

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.613664076629797

> <JCHEM_PKA_STRONGEST_BASIC>
4.973937384361667

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
35.2087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pyridylacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022679

> <GENERIC_NAME>
3-Pyridylacetic acid

$$$$