Mrv0541 02241221372D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB020096

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].C\C=C\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;

> <INCHI_KEY>
LROWVYNUWKVTCU-STWYSWDKSA-M

> <FORMULA>
C6H7NaO2

> <MOLECULAR_WEIGHT>
134.1083

> <EXACT_MASS>
134.034374143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.509476592025827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020096

> <GENERIC_NAME>
Sodium sorbate

$$$$