Mrv1572004221604342D          

 10  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  CHG  2   9  -1  10   1
M  END
> <DATABASE_ID>
CHEM018092

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2.Na/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);/q;+1/p-1

> <INCHI_KEY>
KFLRWGSAMLBHBV-UHFFFAOYSA-M

> <FORMULA>
C6H4NNaO2

> <MOLECULAR_WEIGHT>
145.093

> <EXACT_MASS>
145.01397265

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.855942025765843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
41.994400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium nicotinate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium nicotinate

> <CAS>
54-86-4

> <SYNONYMS>
sodium pyridine-3-carboxylate

$$$$