
  Mrv0541 02231220302D          

 16 15  0  0  0  0            999 V2000
   10.1627   -3.6056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0205   -4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349   -2.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -2.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   -4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -3.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8784   -3.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482   -4.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751   -4.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0205   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000371

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(O)C(O)C(O)C(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)

> <INCHI_KEY>
GACTWZZMVMUKNG-UHFFFAOYSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.73004620003534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,4,5,6-pentahydroxyhexyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.276500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5,6-pentahydroxyhexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
