Mrv0541 02241216022D          

 12 10  0  0  0  0            999 V2000
   -3.7882    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.2111    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.5726    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
FDB016194

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1

> <INCHI_KEY>
KUWQDXACCYCNOY-UHFFFAOYSA-M

> <FORMULA>
C7H13KO4

> <MOLECULAR_WEIGHT>
200.274

> <EXACT_MASS>
200.045090765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.38175686456981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 2-(1-ethoxyethoxy)propanoate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8207632580000006

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078573832767431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055688556975095

> <JCHEM_POLAR_SURFACE_AREA>
58.589999999999996

> <JCHEM_REFRACTIVITY>
49.872

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 2-(1-ethoxyethoxy)propanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016194

> <GENERIC_NAME>
Potassium 2-(1'-ethoxy) ethoxypropanoate

$$$$