Mrv1572004191601192D          

 15 14  0  0  0  0            999 V2000
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.4493    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9802    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.8507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -2.2743    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2657    2.6757    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
M  CHG  4  10  -1  12  -1  14   1  15   1
M  END
> <DATABASE_ID>
CHEM004372

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[K+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5.2K/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2

> <INCHI_KEY>
ZPZKADHMBHMAES-UHFFFAOYSA-L

> <FORMULA>
C8H8K2O5

> <MOLECULAR_WEIGHT>
262.344

> <EXACT_MASS>
261.96458634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.893321157869083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dipotassium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.18701754500000012

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.547862208294874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5039751421013565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1780619778746875

> <JCHEM_POLAR_SURFACE_AREA>
89.49

> <JCHEM_REFRACTIVITY>
61.2809

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dipotassium endothall

> <CAS>
2164-07-0

> <SYNONYMS>
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, dip; 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, potassium salt (1:2)

$$$$