
  Mrv0541 02231220392D          

  5  4  0  0  1  0            999 V2000
   12.6308  -11.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -10.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3453  -12.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3453  -13.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -11.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000673

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1

> <INCHI_KEY>
BSABBBMNWQWLLU-GSVOUGTGSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.186454740223683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxypropanal

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.6304457703333334

> <ALOGPS_LOGS>
0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000927735442815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307254345910668

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.9144

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
