Mrv1652309032023522D          

  5  4  0  0  0  0            999 V2000
   -0.6695    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    0.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00033

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

> <INCHI_KEY>
HHLFWLYXYJOTON-UHFFFAOYSA-N

> <FORMULA>
C2H2O3

> <MOLECULAR_WEIGHT>
74.0355

> <EXACT_MASS>
74.00039393

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.350371249097624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxoacetic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.13367503833333333

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.605312628420254

> <JCHEM_PKA_STRONGEST_BASIC>
-9.240766856996258

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
13.5

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyoxylic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00033

> <GENERIC_NAME>
Glyoxylic acid

> <SYNONYMS>
a-Ketoacetate; a-Ketoacetic acid; acetic acid; Acetic acid, oxo-; alpha-Ketoacetate; alpha-Ketoacetic acid; Formic acid, formyl-; Formylformate; Formylformic acid; Glyoxalate; Glyoxalic acid; Glyoxalsaeure; Glyoxylat; Glyoxylate; Glyoxylic acid; Glyoxylic acid, 14c2-labeled; Glyoxylic acid, 2-(14)C-labeled; Glyoxylic acid, calcium salt; Glyoxylic acid, sodium salt; Glyoxylic acid, sodium salt, 14C-labeled; Glyoxylic acid, sodium salt, 2-(14)C-labeled; Glyoxylsaeure; Kyselina glyoxylova; OCHCOOH; Oxalaldehydate; Oxalaldehydic acid; Oxoacetate; Oxoacetic acid; Oxoethanoate; Oxoethanoic acid; α-ketoacetate; α-ketoacetic acid

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