Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
   18.9586   -4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2441   -2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8152   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1007   -4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2441   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5297   -4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5297   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001862

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
WROUWQQRXUBECT-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.25903180397131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylidenebutanoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3730664469999998

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9732676188186895

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.2495

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethacrylic acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001862

> <GENERIC_NAME>
2-Ethylacrylic acid

> <SYNONYMS>
2-Ethylacrylate; 2-Ethylacrylic acid; 2-Ethylpropenoate; 2-Ethylpropenoic acid; 2-methylene-6CI,7CI,8CI)-butyrate; 2-methylene-6CI,7CI,8CI)-butyric acid; 2-Methylenebutyrate; 2-Methylenebutyric acid; Ethacrylate; Ethacrylic acid

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