Mrv0541 08131209282D          

 10  9  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000980

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

> <INCHI_KEY>
XGTKSWVCNVUVHG-IHWYPQMZSA-N

> <FORMULA>
C5H6O3

> <MOLECULAR_WEIGHT>
114.0993

> <EXACT_MASS>
114.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.497647390902229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-oxopent-2-enoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.2887111913333334

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.870271336347308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226656271176779

> <JCHEM_PKA_STRONGEST_BASIC>
-6.922879032454119

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
28.1581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-acetylacrylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20132

> <GENERIC_NAME>
cis-Acetylacrylate

$$$$