Mrv0541 02241221232D          

  9  7  0  0  0  0            999 V2000
    1.8562   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <DATABASE_ID>
FDB019862

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
CHHHXKFHOYLYRE-STWYSWDKSA-M

> <FORMULA>
C6H7KO2

> <MOLECULAR_WEIGHT>
150.2169

> <EXACT_MASS>
150.008311329

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.51074027646759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-1.10

> <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>
1.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019862

> <GENERIC_NAME>
Potassium sorbate

$$$$