
  Mrv0541 02231219232D          

  5  4  0  0  0  0            999 V2000
   16.2523   -9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6648  -10.5419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504  -10.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0773  -11.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3793  -10.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001776

> <DATABASE_NAME>
M2MDB

> <SMILES>
OP(O)(O)=O

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

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-N

> <FORMULA>
H3O4P

> <MOLECULAR_WEIGHT>
97.9952

> <EXACT_MASS>
97.976895096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.807259281547982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid

> <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>
77.76

> <JCHEM_REFRACTIVITY>
14.651900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
