Mrv1652305062021442D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109726

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(O)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2

> <INCHI_KEY>
GPLRAVKSCUXZTP-UHFFFAOYSA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.173

> <EXACT_MASS>
166.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.910161847725096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.516324473

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932367487284267

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340333514105296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9681937698390364

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
37.5221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109726

> <GENERIC_NAME>
Diglycerol

$$$$