Mrv0541 02241201502D          

 21 20  0  0  0  0            999 V2000
    6.5855  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605  -16.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231  -16.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855  -18.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356  -15.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231  -14.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606  -15.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1856  -18.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0106  -18.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -18.9311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836  -19.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125  -18.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106  -19.6456    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
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 17 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
  5  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011675

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H25O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h2-11H2,1H3,(H2,16,17,18)

> <INCHI_KEY>
DWBYHKXQHTVKTE-UHFFFAOYSA-N

> <FORMULA>
C13H25O7P

> <MOLECULAR_WEIGHT>
324.3072

> <EXACT_MASS>
324.133789666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.280402573316934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.601859597333333

> <ALOGPS_LOGS>
-2.94

> <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>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
76.4575

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011675

> <GENERIC_NAME>
DHAP(10:0)

$$$$