Mrv1572004191602002D          

 17 12  0  0  0  0            999 V2000
    0.4806    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.3784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.7909    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.8286    0.4428    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.1409    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.1858    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <DATABASE_ID>
CHEM007262

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3K.H2O/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);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
PJAHUDTUZRZBKM-UHFFFAOYSA-K

> <FORMULA>
C6H7K3O8

> <MOLECULAR_WEIGHT>
324.409

> <EXACT_MASS>
323.90521166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium 2-hydroxypropane-1,2,3-tricarboxylate hydrate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tripotassium citrate hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
POTASSIUM CITRATE

> <CAS>
6100-05-6

> <SYNONYMS>
Tripotassium citrate monohydrate

$$$$