Mrv0541 02241201502D          

 17 16  0  0  0  0            999 V2000
    9.1700   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -4.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3449   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   -3.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -5.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   -2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2950   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -6.4071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -6.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -7.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011679

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h2-7H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
DYGQOKMJJPXFMO-UHFFFAOYSA-N

> <FORMULA>
C9H17O7P

> <MOLECULAR_WEIGHT>
268.2008

> <EXACT_MASS>
268.07118941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.856320577152434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hexanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8235849373333339

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034610997261406

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
58.0535

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hexanoyloxy)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011679

> <GENERIC_NAME>
DHAP(6:0)

$$$$