Mrv0541 02241219082D          

 13 13  0  0  0  0            999 V2000
    2.6461   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.4006    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008741

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

> <INCHI_KEY>
XSIFPSYPOVKYCO-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.067190786406222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl benzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.300621794666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653175659674

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.95690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008741

> <GENERIC_NAME>
Butyl benzoate

$$$$