Mrv0541 02241218122D          

  6  5  0  0  0  0            999 V2000
    0.0408    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001370

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

> <INCHI_KEY>
RJUFJBKOKNCXHH-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.307872357431197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl propanoate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6230841886666665

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.020930044870365

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001370

> <GENERIC_NAME>
Methyl propionate

$$$$