
  Mrv0541 02231219422D          

  4  3  0  0  0  0            999 V2000
   28.6888  -10.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2599  -11.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9744  -10.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2599  -10.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000444

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2

> <INCHI_KEY>
WGCNASOHLSPBMP-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.320253576589981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.1992100126666667

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.9399033775617

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.232347454024687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1186437664146496

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
13.4205

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycolaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
