Structure #1
  Mrv0541 02241207112D          

  7  6  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   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  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
M2MDB001162

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-1

> <INCHI_KEY>
NSETWVJZUWGCKE-UHFFFAOYSA-M

> <FORMULA>
C3H8O3P

> <MOLECULAR_WEIGHT>
123.0676

> <EXACT_MASS>
123.021105634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.455711116948462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen propylphosphonate

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.3377227223333334

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.292668145855426

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.810730668395526

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
25.452700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen propylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
