Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   -3.0250    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.5339    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>
FDB012084

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OC

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

> <INCHI_KEY>
UUIQMZJEGPQKFD-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.328013593526935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl butanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.0676528536666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023872450206271

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.640700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl butyrate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012084

> <GENERIC_NAME>
Methyl butyrate

$$$$