Mrv0541 02241214452D          

 14 12  0  0  0  0            999 V2000
    1.6266   -0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    1.0927    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  14   1
M  END
> <DATABASE_ID>
FDB020024

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.K/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1

> <INCHI_KEY>
WKZJASQVARUVAW-UHFFFAOYSA-N

> <FORMULA>
C6H8KO7

> <MOLECULAR_WEIGHT>
231.2218

> <EXACT_MASS>
230.990709471

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.507978687108741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium citric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020024

> <GENERIC_NAME>
Potassium dihydrogen citrate

$$$$