Mrv0541 02231217332D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  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
    0.8250    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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OP(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O3P/c1-3(2)6-7(4)5/h3,7H,1-2H3,(H,4,5)

> <INCHI_KEY>
InChIKey=JGFMNFBZRAISGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.884334080971922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
124.028930666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9O3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-yloxy)phosphinic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
0.033700000000000285

> <ALOGPS_LOGS>
0.44

> <JCHEM_MASS>
124.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1695615039597467

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
26.2218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoisopropyl Ester Phosphonic Acid Group

$$$$