
  Mrv0541 10101207442D          

 23 22  0  0  0  0            999 V2000
    4.5671    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001568

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(=O)OC(CO)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)22-14(12-16)13-21-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
LHCAWUYTNNOZLU-UHFFFAOYSA-N

> <FORMULA>
C15H31O7P

> <MOLECULAR_WEIGHT>
354.3762

> <EXACT_MASS>
354.180739858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33299219194827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dodecanoyloxy)-3-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.180199188333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.345670795497991

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
86.57639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecanoyloxy)-3-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
