Mrv0541 02231216292D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DB02831

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1

> <INCHI_KEY>
InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.5259370900810625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
96.969070064

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
H2O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MASS>
96.9872

> <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>
dihydrogenphosphate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrogenphosphate Ion

$$$$