677
  Mrv0541 02231214552D          

 11 10  0  0  0  0            999 V2000
    3.7935    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003962

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
MUCZHBLJLSDCSD-UHFFFAOYSA-N

> <FORMULA>
C6H14FO3P

> <MOLECULAR_WEIGHT>
184.1457

> <EXACT_MASS>
184.066459031

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75087214906687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl) fluorophosphonate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.7603906453333336

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.64521439025244

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
40.888000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflurophate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diisopropylfluorophosphate

> <CAS>
55-91-4

> <SYNONYMS>
Diisopropyl fluorophosphate; Isofluorphate; Isoflurophate

$$$$