Mrv0541 02241220592D          

 10  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   9  -1
M  END
> <DATABASE_ID>
CHEM007264

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.2K/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;

> <INCHI_KEY>
SHPKCSFVQGSAJU-SEPHDYHBSA-L

> <FORMULA>
C4H2K2O4

> <MOLECULAR_WEIGHT>
192.2529

> <EXACT_MASS>
191.922722274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.646525088055803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium (2E)-but-2-enedioate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.281200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium fumarate

> <JCHEM_VEBER_RULE>
0

> <NAME>
POTASSIUM FUMARATE

> <CAS>
7704-72-5

$$$$