Mrv0541 02241221452D          

  4  3  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004578

> <DATABASE_NAME>
chemdb

> <SMILES>
O=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O2/c3-1-2-4/h1-2H

> <INCHI_KEY>
LEQAOMBKQFMDFZ-UHFFFAOYSA-N

> <FORMULA>
C2H2O2

> <MOLECULAR_WEIGHT>
58.0361

> <EXACT_MASS>
58.005479308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.502912633244565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxaldehyde

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.003598507333333334

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.771710838961624

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
12.561399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyoxal

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-ACETALDEHYDE ETHYL ISOPROPYL ACETAL

> <CAS>
25334-93-4

> <SYNONYMS>
oxaldehyde

$$$$