Mrv0541 02241220212D          

  6  4  0  0  0  0            999 V2000
    1.7321   -2.2688    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.4438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    2.2688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
FDB013365

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1

> <INCHI_KEY>
AJPJDKMHJJGVTQ-UHFFFAOYSA-M

> <FORMULA>
H2NaO4P

> <MOLECULAR_WEIGHT>
119.977

> <EXACT_MASS>
119.958839739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527164552344063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium dihydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013365

> <GENERIC_NAME>
Sodium phosphate (Na(H2PO4))

$$$$