Mrv0541 02241219202D          

 11  8  0  0  0  0            999 V2000
   -3.5475   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3725   -0.1646    0.0000 Na  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  4   4  -1   8  -1  10   1  11   1
M  END
> <DATABASE_ID>
CHEM007485

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2

> <INCHI_KEY>
GYQBBRRVRKFJRG-UHFFFAOYSA-L

> <FORMULA>
H2Na2O7P2

> <MOLECULAR_WEIGHT>
221.9387

> <EXACT_MASS>
221.907114792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.67969035756527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hydrogen (hydrogen phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
129.95

> <JCHEM_REFRACTIVITY>
23.2814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium diphosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM ACID PYROPHOSPHATE

> <CAS>
7758-16-9

> <SYNONYMS>
Diphosphoric acid, disodium salt; Disodium pyrophosphate

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