Mrv1652305271900122D          

  7  6  0  0  0  0            999 V2000
   -1.4229    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001366

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
FKRCODPIKNYEAC-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.243037146038711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl propanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9798921433333334

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029072049330353

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.7883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001366

> <GENERIC_NAME>
Ethyl propionate

$$$$