Mrv1652303121817512D          

  8  7  0  0  0  0            999 V2000
 9994.4065 9994.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1213 9994.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8343 9994.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5493 9994.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6921 9994.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9756 9994.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6921 9995.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4065 9993.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005702

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

> <INCHI_KEY>
XXRCUYVCPSWGCC-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.441461285447454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-oxopropanoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8019092973333335

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.902741432171045

> <JCHEM_PKA_STRONGEST_BASIC>
-7.733586933688887

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.507400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ETHYL PYRUVATE

> <CAS>
617-35-6

$$$$