
  Mrv0541 10101207452D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3967    3.9849    0.0000 O   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
  3  4  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  CHG  2  16  -1  17  -1
M  END
> <DATABASE_ID>
M2MDB001618

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25O5P/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16/h2-11H2,1H3,(H2,14,15,16)/p-2

> <INCHI_KEY>
LSNGYVCUKHMBSY-UHFFFAOYSA-L

> <FORMULA>
C12H23O5P

> <MOLECULAR_WEIGHT>
278.2818

> <EXACT_MASS>
278.128310358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.837900625956763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecanoyloxy)phosphonate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.824442972

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.269641390864127

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2343681146729035

> <JCHEM_PKA_STRONGEST_BASIC>
-7.424671212634147

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
67.59589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecanoyloxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
