Mrv0541 02231219442D          

  5  4  0  0  0  0            999 V2000
   12.0895  -15.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068  -15.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0895  -16.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -16.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6537  -16.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003453

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2

> <INCHI_KEY>
AKXKFZDCRYJKTF-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.262928954718575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanal

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.9621972763333333

> <ALOGPS_LOGS>
0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.597544354273339

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.420195732575397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4363702124560094

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
18.119899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxypropionaldehyde

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003453

> <GENERIC_NAME>
3-Hydroxypropanal

> <SYNONYMS>
3-Hydroxypropionaldehyde; 3-Oxo-1-propanol; b-Hydroxypropanal; b-Hydroxypropionaldehyde; beta-Hydroxypropanal; beta-Hydroxypropionaldehyde; Hydracrolein; Reuterin

$$$$