Mrv1652305052017402D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   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    0.8250    0.0000 O   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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015200

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

> <INCHI_KEY>
CAAULPUQFIIOTL-UHFFFAOYSA-N

> <FORMULA>
CH5O4P

> <MOLECULAR_WEIGHT>
112.0218

> <EXACT_MASS>
111.99254516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.776317058546251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxyphosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.6421431

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.845268366140188

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8251618482594862

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
19.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphoric acid, monomethyl ester

> <CAS>
812-00-0

$$$$