Mrv0541 09211104482D          

 12 11  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
    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
    1.7605   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 H   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
   -0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D3470

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

> <INCHI_KEY>
InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.430138369150338

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_IUPAC>
ethenyl acetate

> <JCHEM_LOGP>
0.42722274166666663

> <JCHEM_MASS>
86.0892

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
21.105

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_TRADITIONAL_IUPAC>
vinyl acetate

$$$$