Mrv0541 05061309062D          

 15 15  0  0  0  0            999 V2000
    1.6204    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015264

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OC(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3

> <INCHI_KEY>
SNUDRKNHOSAKGS-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.908142979171537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpropyl butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.731223390666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0533826469380605

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.196100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpropyl butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015264

> <GENERIC_NAME>
1-Phenylpropyl butyrate

$$$$