Mrv0541 02241216032D          

  8  7  0  0  0  0            999 V2000
   -2.5185   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -4.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -5.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004666

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3

> <INCHI_KEY>
XRFWKHVQMACVTA-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.504287407006702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl propanoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.3543340119999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0402718047108035

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.202400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ALLYL PROPIONATE

> <CAS>
2408-20-0

$$$$