Mrv1572004221604012D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017516

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1OCCOC1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2

> <INCHI_KEY>
YLVACWCCJCZITJ-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.104

> <EXACT_MASS>
120.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.762874320019847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane-2,3-diol

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-0.8223989000000002

> <ALOGPS_LOGS>
1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.850698149760468

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.359640424609362

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062795442601328

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
24.1468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dioxane-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Dioxane-2,3-diol

> <CAS>
4845-50-5

$$$$