Structure #1
  Mrv0541 02241207112D          

  5  4  0  0  0  0            999 V2000
    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  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
    0.8250    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  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001160

> <DATABASE_NAME>
M2MDB

> <SMILES>
CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)

> <INCHI_KEY>
YACKEPLHDIMKIO-UHFFFAOYSA-N

> <FORMULA>
CH5O3P

> <MOLECULAR_WEIGHT>
96.0224

> <EXACT_MASS>
95.997630538

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.908757192696098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.2071625566666664

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.339215252413661

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865699672316048

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
17.178

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20326

> <GENERIC_NAME>
Methylphosphonate

$$$$