Mrv0541 02241219102D          

 13  8  0  0  0  0            999 V2000
    1.7321   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3822    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1248   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.9071    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  8   3  -1   4  -1   8  -1   9  -1  10   1  11   1  12   1  13   1
M  END
> <DATABASE_ID>
FDB013381

> <DATABASE_NAME>
foodb

> <SMILES>
[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/4K.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4

> <INCHI_KEY>
RYCLIXPGLDDLTM-UHFFFAOYSA-J

> <FORMULA>
K4O7P2

> <MOLECULAR_WEIGHT>
330.3365

> <EXACT_MASS>
329.766752822

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.02880891345626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrapotassium (phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrapotassium diphosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013381

> <GENERIC_NAME>
Potassium diphosphate (K4(P2O7))

$$$$