Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
    1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001016

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

> <INCHI_KEY>
XBLVHTDFJBKJLG-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.300318404740555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.1158583076666668

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2431650956303235

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
40.675000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001016

> <GENERIC_NAME>
Ethyl nicotinate

$$$$