Mrv1652305271900112D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    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    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3470

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
XTXRWKRVRITETP-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.570891056556807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenyl acetate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.42722274166666663

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.115731896678664

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
21.105000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3470

> <NAME>
Ethenyl acetate

> <CAS>
108-05-4

> <SYNONYMS>
CH3CO2CH=CH2; Ethenyl acetate, 9CI; Ethenyl acetic acid; Everflex 81L; Unocal 76 Res 6206; Unocal 76 Res S-55; VAC; Vinile; Vinnapas A 50; Vinyl acetate; Vinyl ester of acetic acid; Vinyle

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Ester; Pollutant; Food Toxin; Metabolite; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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