Mrv0541 05061307412D          

  7  6  0  0  0  0            999 V2000
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    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    1.4289    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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004587

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OO)OO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O4/c1-3(2,6-4)7-5/h4-5H,1-2H3

> <INCHI_KEY>
XJHMOGCOFPLTNG-UHFFFAOYSA-N

> <FORMULA>
C3H8O4

> <MOLECULAR_WEIGHT>
108.0932

> <EXACT_MASS>
108.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.483079217703429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-2,2-diperoxol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.27768822566666646

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.978020757719229

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.275832417048822

> <JCHEM_PKA_STRONGEST_BASIC>
-4.296080380679437

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
21.927599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propane-2,2-diperoxol

> <JCHEM_VEBER_RULE>
0

> <NAME>
ACETONE PEROXIDES

> <CAS>
1336-17-0

> <SYNONYMS>
2,2-Dihydroperoxypropane

$$$$