Mrv0541 02231216302D          

  4  3  0  0  1  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 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02845

> <DATABASE_NAME>
drugbank

> <SMILES>
CP(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)

> <INCHI_KEY>
BCDIWLCKOCHCIH-UHFFFAOYSA-N

> <FORMULA>
CH5O2P

> <MOLECULAR_WEIGHT>
80.023

> <EXACT_MASS>
80.002715916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999794282489269

> <JCHEM_AVERAGE_POLARIZABILITY>
6.17580682183115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphinic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.1868999999999998

> <ALOGPS_LOGS>
0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3132801948218016

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.9532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02845

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02226; DB04390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphosphinic Acid

$$$$