
  Mrv0541 02231218532D          

  6  5  0  0  0  0            999 V2000
   22.3988  -11.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698  -10.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133   -9.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3988  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6844  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133  -10.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000233

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

> <INCHI_KEY>
MNQZXJOMYWMBOU-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.070861582245946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109409674857876

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.804069324666727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.458099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-glyceraldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
