Glycerylphosphorylethanolamine.mol
  Mrv0541 02231218202D          

 13 12  0  0  0  0            999 V2000
    0.2063   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000042

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCCN(CC(O)CO)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c7-2-1-6(13(10,11)12)3-5(9)4-8/h5,7-9H,1-4H2,(H2,10,11,12)

> <INCHI_KEY>
FRMZOWIQVCBEAC-UHFFFAOYSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.1415

> <EXACT_MASS>
215.055873697

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.506591662531818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3-dihydroxypropyl)(2-hydroxyethyl)amino]phosphonic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.1581666043333336

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.437220090945416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.800674792734318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.553945101636814

> <JCHEM_POLAR_SURFACE_AREA>
121.46000000000001

> <JCHEM_REFRACTIVITY>
44.5278

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
GPEA

> <JCHEM_VEBER_RULE>
0

$$$$
